1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole

C39H30N4+2 — CID 123592468

IUPAC1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole
SMILESC[n+]1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4cc[n+](C)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C39H30N4/c1-41-23-19-28(20-24-41)38-33-11-5-3-9-31(33)37(32-10-4-6-12-34(32)38)27-15-17-29(18-16-27)39-40-35-13-7-8-14-36(35)43(39)30-21-25-42(2)26-22-30/h3-26H,1-2H3/q+2
InChIKeyNGSNBFKFNORDJF-UHFFFAOYSA-N
MW554.70 g/mol
LogP7.98
Rot. Bonds4

About 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole

1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 123592468) has the molecular formula C39H30N4+2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole
PubChem CID123592468
Molecular FormulaC39H30N4+2
Molecular Weight554.70 g/mol
Exact Mass554.25
IUPAC Name1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole
SMILESC[n+]1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4cc[n+](C)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C39H30N4/c1-41-23-19-28(20-24-41)38-33-11-5-3-9-31(33)37(32-10-4-6-12-34(32)38)27-15-17-29(18-16-27)39-40-35-13-7-8-14-36(35)43(39)30-21-25-42(2)26-22-30/h3-26H,1-2H3/q+2
InChIKeyNGSNBFKFNORDJF-UHFFFAOYSA-N
XLogP7.98
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(10-methylphenanthren-9-yl)phenyl]-1-phenylbenzimidazole
CID 166656592
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CID 58037722
2-[4-[10-[6-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58894895
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CID 20771538
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-phenyl-1-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 87412319
2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58876120
5,10-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[g]isoquinoline
CID 59182934
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-phenyl-1-[4-(11-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827456
1-[4-(10-methylanthracen-9-yl)phenyl]-2-naphthalen-2-ylbenzimidazole
CID 58876083

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole (CID 123592468) is 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole is C[n+]1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4cc[n+](C)cc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole?
The InChIKey is NGSNBFKFNORDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N4/c1-41-23-19-28(20-24-41)38-33-11-5-3-9-31(33)37(32-10-4-6-12-34(32)38)27-15-17-29(18-16-27)39-40-35-13-7-8-14-36(35)43(39)30-21-25-42(2)26-22-30/h3-26H,1-2H3/q+2.
What are the key properties of 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole?
1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 554.70 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-4-yl)-2-[4-[10-(1-methylpyridin-1-ium-4-yl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 123592468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).