1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole

C45H34N2 — CID 129306673

IUPAC1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole
SMILESC/C=C\C(=C/C)c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C45H34N2/c1-3-15-31(4-2)45-46-41-22-13-14-23-42(41)47(45)36-27-24-34(25-28-36)44-38-21-12-11-20-37(38)43(33-18-9-6-10-19-33)39-29-26-35(30-40(39)44)32-16-7-5-8-17-32/h3-30H,1-2H3/b15-3-,31-4+
InChIKeyPJQUXZIBVSLVPY-YSGXMSJASA-N
MW602.78 g/mol
LogP12.31
Rot. Bonds6

About 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole

1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole (PubChem CID 129306673) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole
PubChem CID129306673
Molecular FormulaC45H34N2
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Name1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole
SMILESC/C=C\C(=C/C)c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C45H34N2/c1-3-15-31(4-2)45-46-41-22-13-14-23-42(41)47(45)36-27-24-34(25-28-36)44-38-21-12-11-20-37(38)43(33-18-9-6-10-19-33)39-29-26-35(30-40(39)44)32-16-7-5-8-17-32/h3-30H,1-2H3/b15-3-,31-4+
InChIKeyPJQUXZIBVSLVPY-YSGXMSJASA-N
XLogP12.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-[4-(2,10-diphenylanthracen-9-yl)phenyl]benzimidazole
CID 166043099
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole
CID 142263992
9-[4-[10-(4-carbazol-9-ylphenyl)-2-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 58963473
2-(2,12-diphenyltetracen-5-yl)-1-phenylbenzimidazole
CID 168827448
2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 58963543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole?
The IUPAC name of 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole (CID 129306673) is 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole.
What is the SMILES notation for 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole?
The canonical SMILES for 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole is C/C=C\C(=C/C)c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole?
The InChIKey is PJQUXZIBVSLVPY-YSGXMSJASA-N. The full InChI is InChI=1S/C45H34N2/c1-3-15-31(4-2)45-46-41-22-13-14-23-42(41)47(45)36-27-24-34(25-28-36)44-38-21-12-11-20-37(38)43(33-18-9-6-10-19-33)39-29-26-35(30-40(39)44)32-16-7-5-8-17-32/h3-30H,1-2H3/b15-3-,31-4+.
What are the key properties of 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole?
1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole has a molecular weight of 602.78 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole is sourced from PubChem (CID 129306673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).