Tìm theo
2-Phenylheme
Thuốc Gốc
Small Molecule
CTHH: C40H36FeN4O4
PTK: 692.583
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C40H36FeN4O4
Phân tử khối
692.583
Monoisotopic mass
692.208597793
InChI
InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-;
InChI Key
InChIKey=RHCCVTLDOSIQDM-NULOGZTHSA-L
IUPAC Name
5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-7-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
Traditional IUPAC Name
2-phenylheme
SMILES
CC1=C(C=C)C2=CC3=[N+]4C(=CC5=C(C)C(CCC(O)=O)=C6N5[Fe]44N2C1=CC1=[N+]4C(C(CCC(O)=O)=C1C)=C6C1=CC=CC=C1)C(C=C)=C3C
Độ hòa tan
7.17e-04 g/l
logP
3.87
logS
-6
pKa (strongest acidic)
3.53
PSA
92.22 Å2
Refractivity
194.91 m3·mol-1
Polarizability
77.87 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
9
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03906
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=17753777
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508548
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