2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole

C31H22N4S+2 — CID 170671489

IUPAC2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole
SMILESC[N+]1=C=[N+](c2cccc(Sc3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C31H22N4S/c1-33-21-34(29-14-5-4-13-28(29)33)22-9-8-10-23(19-22)36-24-16-17-26-25-11-2-3-12-27(25)35(30(26)20-24)31-15-6-7-18-32-31/h2-20H,1H3/q+2
InChIKeyWFRLXRIRDLVXER-UHFFFAOYSA-N
MW482.61 g/mol
LogP7.63
Rot. Bonds4

About 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole

2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole (PubChem CID 170671489) has the molecular formula C31H22N4S+2 and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole
PubChem CID170671489
Molecular FormulaC31H22N4S+2
Molecular Weight482.61 g/mol
Exact Mass482.16
IUPAC Name2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole
SMILESC[N+]1=C=[N+](c2cccc(Sc3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C31H22N4S/c1-33-21-34(29-14-5-4-13-28(29)33)22-9-8-10-23(19-22)36-24-16-17-26-25-11-2-3-12-27(25)35(30(26)20-24)31-15-6-7-18-32-31/h2-20H,1H3/q+2
InChIKeyWFRLXRIRDLVXER-UHFFFAOYSA-N
XLogP7.63
TPSA23.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole 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

[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane
CID 170671406
3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole
CID 156677893
dimethyl-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]-(9-pyridin-2-ylcarbazol-2-yl)silane
CID 170671441
3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 168799785
2-[9-[3-(3-methylimidazole-1,3-diium-1-yl)phenyl]fluoren-9-yl]-9-pyridin-2-ylcarbazole
CID 170671337
3-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-phenylcarbazole
CID 156677903
4-tert-butyl-6-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)sulfanylquinolin-8-ol
CID 176606881
9-pyridin-2-yl-N-(9-pyridin-2-ylcarbazol-2-yl)carbazol-2-amine
CID 137412781
3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole
CID 168799546
2,7-dimethyl-9-pyridin-2-ylcarbazole
CID 59557260
11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
CID 118488537
2-(3-cyano-9-pyridin-2-ylcarbazol-2-yl)sulfanyl-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 140906146

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole (CID 170671489) is 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole is C[N+]1=C=[N+](c2cccc(Sc3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)c2ccccc21.
What is the InChIKey of 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole?
The InChIKey is WFRLXRIRDLVXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4S/c1-33-21-34(29-14-5-4-13-28(29)33)22-9-8-10-23(19-22)36-24-16-17-26-25-11-2-3-12-27(25)35(30(26)20-24)31-15-6-7-18-32-31/h2-20H,1H3/q+2.
What are the key properties of 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole?
2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole has a molecular weight of 482.61 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 170671489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).