2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol

C38H32N6O2 — CID 136754238

IUPAC2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(-c2nc3cc4c(cc3n2-c2ccc(N)cc2)nc(-c2cccc(CC=C)c2O)n4-c2ccc(N)cc2)c1O
InChIInChI=1S/C38H32N6O2/c1-3-7-23-9-5-11-29(35(23)45)37-41-31-21-34-32(22-33(31)43(37)27-17-13-25(39)14-18-27)42-38(44(34)28-19-15-26(40)16-20-28)30-12-6-10-24(8-4-2)36(30)46/h3-6,9-22,45-46H,1-2,7-8,39-40H2
InChIKeySJRFNQRGQDYCKU-UHFFFAOYSA-N
MW604.71 g/mol
LogP7.73
Rot. Bonds8

About 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol

2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol (PubChem CID 136754238) has the molecular formula C38H32N6O2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol
PubChem CID136754238
Molecular FormulaC38H32N6O2
Molecular Weight604.71 g/mol
Exact Mass604.26
IUPAC Name2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(-c2nc3cc4c(cc3n2-c2ccc(N)cc2)nc(-c2cccc(CC=C)c2O)n4-c2ccc(N)cc2)c1O
InChIInChI=1S/C38H32N6O2/c1-3-7-23-9-5-11-29(35(23)45)37-41-31-21-34-32(22-33(31)43(37)27-17-13-25(39)14-18-27)42-38(44(34)28-19-15-26(40)16-20-28)30-12-6-10-24(8-4-2)36(30)46/h3-6,9-22,45-46H,1-2,7-8,39-40H2
InChIKeySJRFNQRGQDYCKU-UHFFFAOYSA-N
XLogP7.73
TPSA128.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-Methyl-1-(phenylmethyl)-5-benzimidazolyl]amino]methyl]phenol
CID 563543
2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol
CID 135971383
2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 135879384
3-[2-(3-Hydroxyphenyl)-1,7-dipropylimidazo[4,5-f]benzimidazol-6-yl]phenol
CID 168273163
2-{[(1-cyclohexyl-1H-benzimidazol-5-yl)amino]methyl}phenol
CID 777773
2-[[1H-benzimidazol-2-ylmethyl(benzyl)amino]methyl]-6-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol;hydrochloride
CID 386989
2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
2,6-Bis[bis(2-benzimidazolyl-methyl)aminomethyl]-4-methylphenol
CID 15794189
6-(1-Phenyl-1,3-dihydro-2H-benzimidazol-2-ylidene)cyclohexa-2,4-dien-1-one
CID 135711112
6-(4-hydroxy-3-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one
CID 136118525
2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)pyridin-2-yl]benzimidazol-2-yl]phenol
CID 137293660
1-[2,6-Di(propan-2-yl)phenyl]-4-[1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-phenylbenzimidazol-4-yl]-2-phenylbenzimidazol-5-ol
CID 177773650

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol?
The IUPAC name of 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol (CID 136754238) is 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol is C=CCc1cccc(-c2nc3cc4c(cc3n2-c2ccc(N)cc2)nc(-c2cccc(CC=C)c2O)n4-c2ccc(N)cc2)c1O.
What is the InChIKey of 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol?
The InChIKey is SJRFNQRGQDYCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O2/c1-3-7-23-9-5-11-29(35(23)45)37-41-31-21-34-32(22-33(31)43(37)27-17-13-25(39)14-18-27)42-38(44(34)28-19-15-26(40)16-20-28)30-12-6-10-24(8-4-2)36(30)46/h3-6,9-22,45-46H,1-2,7-8,39-40H2.
What are the key properties of 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol?
2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol has a molecular weight of 604.71 g/mol, XLogP of 7.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-bis(4-aminophenyl)-2-(2-hydroxy-3-prop-2-enylphenyl)imidazo[4,5-f]benzimidazol-6-yl]-6-prop-2-enylphenol is sourced from PubChem (CID 136754238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).