2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole

C32H22N2 — CID 88544840

IUPAC2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole
SMILESCn1c(-c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)nc2ccccc21
InChIInChI=1S/C32H22N2/c1-34-30-13-7-6-12-29(30)33-32(34)23-16-14-22(15-17-23)31-26-11-5-3-9-24(26)20-28-25-10-4-2-8-21(25)18-19-27(28)31/h2-20H,1H3
InChIKeyTZEUWXSJFGCKLM-UHFFFAOYSA-N
MW434.54 g/mol
LogP8.37
Rot. Bonds2

About 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole

2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole (PubChem CID 88544840) has the molecular formula C32H22N2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole
PubChem CID88544840
Molecular FormulaC32H22N2
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole
SMILESCn1c(-c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)nc2ccccc21
InChIInChI=1S/C32H22N2/c1-34-30-13-7-6-12-29(30)33-32(34)23-16-14-22(15-17-23)31-26-11-5-3-9-24(26)20-28-25-10-4-2-8-21(25)18-19-27(28)31/h2-20H,1H3
InChIKeyTZEUWXSJFGCKLM-UHFFFAOYSA-N
XLogP8.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 58.37
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-[4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-1-methylbenzimidazole
CID 135245155
1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole
CID 118055725
CID 23590299
CID 23590299
2-phenyl-1-[4-(11-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827456
1-methyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylphenyl)benzimidazole
CID 137492695
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1-methylbenzimidazole
CID 167412523
3-(4-benzo[a]anthracen-7-ylphenyl)-9-phenylcarbazole
CID 121309011
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole
CID 59629559
1-naphthalen-1-yl-2-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 170236310

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole?
The IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole (CID 88544840) is 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole?
The canonical SMILES for 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole is Cn1c(-c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)nc2ccccc21.
What is the InChIKey of 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole?
The InChIKey is TZEUWXSJFGCKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2/c1-34-30-13-7-6-12-29(30)33-32(34)23-16-14-22(15-17-23)31-26-11-5-3-9-24(26)20-28-25-10-4-2-8-21(25)18-19-27(28)31/h2-20H,1H3.
What are the key properties of 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole?
2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole has a molecular weight of 434.54 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole is sourced from PubChem (CID 88544840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).