1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole

C44H36N6 — CID 72638880

IUPAC1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole
SMILESCn1c(C=Cc2c(-c3ccc(-c4c(C=Cc5nc6ccccc6n5C)c5ccccc5n4C)cc3)n(C)c3ccccc23)nc2ccccc21
InChIInChI=1S/C44H36N6/c1-47-39-19-11-7-15-35(39)45-41(47)27-25-33-31-13-5-9-17-37(31)49(3)43(33)29-21-23-30(24-22-29)44-34(32-14-6-10-18-38(32)50(44)4)26-28-42-46-36-16-8-12-20-40(36)48(42)2/h5-28H,1-4H3
InChIKeyCSZIORCOFXAPQH-UHFFFAOYSA-N
MW648.81 g/mol
LogP10.12
Rot. Bonds6

About 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole

1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole (PubChem CID 72638880) has the molecular formula C44H36N6 and a molecular weight of 648.81 g/mol. Its IUPAC name is 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole
PubChem CID72638880
Molecular FormulaC44H36N6
Molecular Weight648.81 g/mol
Exact Mass648.30
IUPAC Name1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole
SMILESCn1c(C=Cc2c(-c3ccc(-c4c(C=Cc5nc6ccccc6n5C)c5ccccc5n4C)cc3)n(C)c3ccccc23)nc2ccccc21
InChIInChI=1S/C44H36N6/c1-47-39-19-11-7-15-35(39)45-41(47)27-25-33-31-13-5-9-17-37(31)49(3)43(33)29-21-23-30(24-22-29)44-34(32-14-6-10-18-38(32)50(44)4)26-28-42-46-36-16-8-12-20-40(36)48(42)2/h5-28H,1-4H3
InChIKeyCSZIORCOFXAPQH-UHFFFAOYSA-N
XLogP10.12
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[2-(4-methylphenyl)ethenyl]benzimidazole
CID 54355497
2-[2-(furan-2-yl)ethenyl]-1-methylbenzimidazole
CID 2871543
2-[2-(4-fluorophenyl)ethenyl]-1-methylbenzimidazole
CID 2930485
1-methyl-2-(2-thiophen-2-ylethenyl)benzimidazole
CID 5115727
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
CID 18173
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 92912504
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912509
3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 3849018
1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine
CID 21454808
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole?
The IUPAC name of 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole (CID 72638880) is 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole is Cn1c(C=Cc2c(-c3ccc(-c4c(C=Cc5nc6ccccc6n5C)c5ccccc5n4C)cc3)n(C)c3ccccc23)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole?
The InChIKey is CSZIORCOFXAPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6/c1-47-39-19-11-7-15-35(39)45-41(47)27-25-33-31-13-5-9-17-37(31)49(3)43(33)29-21-23-30(24-22-29)44-34(32-14-6-10-18-38(32)50(44)4)26-28-42-46-36-16-8-12-20-40(36)48(42)2/h5-28H,1-4H3.
What are the key properties of 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole?
1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole has a molecular weight of 648.81 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole is sourced from PubChem (CID 72638880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).