1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole

C49H32N2 — CID 88544845

IUPAC1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3c2ccc2c(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)cccc23)cc1
InChIInChI=1S/C49H32N2/c1-4-15-34(16-5-1)46-41-21-10-11-22-42(41)47(35-17-6-2-7-18-35)48-40-24-14-23-38(39(40)31-32-43(46)48)33-27-29-37(30-28-33)51-45-26-13-12-25-44(45)50-49(51)36-19-8-3-9-20-36/h1-32H
InChIKeyZVCVUJOPHTZOMB-UHFFFAOYSA-N
MW648.81 g/mol
LogP13.15
Rot. Bonds5

About 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole

1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole (PubChem CID 88544845) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
PubChem CID88544845
Molecular FormulaC49H32N2
Molecular Weight648.81 g/mol
Exact Mass648.26
IUPAC Name1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3c2ccc2c(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)cccc23)cc1
InChIInChI=1S/C49H32N2/c1-4-15-34(16-5-1)46-41-21-10-11-22-42(41)47(35-17-6-2-7-18-35)48-40-24-14-23-38(39(40)31-32-43(46)48)33-27-29-37(30-28-33)51-45-26-13-12-25-44(45)50-49(51)36-19-8-3-9-20-36/h1-32H
InChIKeyZVCVUJOPHTZOMB-UHFFFAOYSA-N
XLogP13.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-1-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 87412319
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
1,2-bis(4-naphthalen-1-ylphenyl)benzimidazole
CID 58106321
1-[9,10-diphenyl-6-(2-phenylphenyl)anthracen-2-yl]-2-phenylbenzimidazole
CID 58953744
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)benzimidazole
CID 59010615
1-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 59412495
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
CID 167411018
2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole
CID 59629559
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
9-[4-[22-(4-carbazol-9-ylphenyl)-9,18-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]phenyl]carbazole
CID 58738535
1-[9,10-diphenyl-6-(2-phenylbenzimidazol-1-yl)anthracen-2-yl]-2-phenylbenzimidazole
CID 58953790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole (CID 88544845) is 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c2ccc2c(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)cccc23)cc1.
What is the InChIKey of 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole?
The InChIKey is ZVCVUJOPHTZOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2/c1-4-15-34(16-5-1)46-41-21-10-11-22-42(41)47(35-17-6-2-7-18-35)48-40-24-14-23-38(39(40)31-32-43(46)48)33-27-29-37(30-28-33)51-45-26-13-12-25-44(45)50-49(51)36-19-8-3-9-20-36/h1-32H.
What are the key properties of 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole?
1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole has a molecular weight of 648.81 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 88544845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).