5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole

C52H36N2 — CID 58953606

IUPAC5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole
SMILESCc1cc(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)cc2nc(-c3ccccc3)n(-c3ccccc3)c12
InChIInChI=1S/C52H36N2/c1-35-32-42(34-48-51(35)54(43-22-12-5-13-23-43)52(53-48)40-20-10-4-11-21-40)37-28-26-36(27-29-37)41-30-31-46-47(33-41)50(39-18-8-3-9-19-39)45-25-15-14-24-44(45)49(46)38-16-6-2-7-17-38/h2-34H,1H3
InChIKeyJPHKMWJMAUKKBF-UHFFFAOYSA-N
MW688.87 g/mol
LogP13.98
Rot. Bonds6

About 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole

5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole (PubChem CID 58953606) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole.

Molecular Properties

Compound Name5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole
PubChem CID58953606
Molecular FormulaC52H36N2
Molecular Weight688.87 g/mol
Exact Mass688.29
IUPAC Name5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole
SMILESCc1cc(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)cc2nc(-c3ccccc3)n(-c3ccccc3)c12
InChIInChI=1S/C52H36N2/c1-35-32-42(34-48-51(35)54(43-22-12-5-13-23-43)52(53-48)40-20-10-4-11-21-40)37-28-26-36(27-29-37)41-30-31-46-47(33-41)50(39-18-8-3-9-19-39)45-25-15-14-24-44(45)49(46)38-16-6-2-7-17-38/h2-34H,1H3
InChIKeyJPHKMWJMAUKKBF-UHFFFAOYSA-N
XLogP13.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 58953757
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
1-(9,10-diphenylanthracen-2-yl)-2,5-diphenylbenzimidazole
CID 58953775
5-[4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 58953645
2-methyl-5-[6-(2-methyl-1-phenylbenzimidazol-5-yl)-9,10-diphenylanthracen-2-yl]-1-phenylbenzimidazole
CID 58953669
5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 88598537
2-[3-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 158746248
5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole
CID 130269142
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-(2,12-diphenyltetracen-5-yl)-1-phenylbenzimidazole
CID 168827448

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole?
The IUPAC name of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole (CID 58953606) is 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole.
What is the SMILES notation for 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole?
The canonical SMILES for 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole is Cc1cc(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)cc2nc(-c3ccccc3)n(-c3ccccc3)c12.
What is the InChIKey of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole?
The InChIKey is JPHKMWJMAUKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-35-32-42(34-48-51(35)54(43-22-12-5-13-23-43)52(53-48)40-20-10-4-11-21-40)37-28-26-36(27-29-37)41-30-31-46-47(33-41)50(39-18-8-3-9-19-39)45-25-15-14-24-44(45)49(46)38-16-6-2-7-17-38/h2-34H,1H3.
What are the key properties of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole?
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole has a molecular weight of 688.87 g/mol, XLogP of 13.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7-methyl-1,2-diphenylbenzimidazole is sourced from PubChem (CID 58953606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).