2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole

C51H34N2 — CID 88966254

IUPAC2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
SMILESC1=CCCC(n2c(-c3ccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)cc3)nc3ccccc32)=C1
InChIInChI=1S/C51H34N2/c1-2-15-38(16-3-1)53-48-24-11-10-23-47(48)52-51(53)34-27-25-33(26-28-34)49-42-17-6-8-19-44(42)50(45-20-9-7-18-43(45)49)41-22-12-21-39-40(41)30-29-37-31-35-13-4-5-14-36(35)32-46(37)39/h1-2,4-15,17-32H,3,16H2
InChIKeyIAHFNGMDWBFJFC-UHFFFAOYSA-N
MW674.85 g/mol
LogP13.99
Rot. Bonds4

About 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole

2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole (PubChem CID 88966254) has the molecular formula C51H34N2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole.

Molecular Properties

Compound Name2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
PubChem CID88966254
Molecular FormulaC51H34N2
Molecular Weight674.85 g/mol
Exact Mass674.27
IUPAC Name2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
SMILESC1=CCCC(n2c(-c3ccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)cc3)nc3ccccc32)=C1
InChIInChI=1S/C51H34N2/c1-2-15-38(16-3-1)53-48-24-11-10-23-47(48)52-51(53)34-27-25-33(26-28-34)49-42-17-6-8-19-44(42)50(45-20-9-7-18-43(45)49)41-22-12-21-39-40(41)30-29-37-31-35-13-4-5-14-36(35)32-46(37)39/h1-2,4-15,17-32H,3,16H2
InChIKeyIAHFNGMDWBFJFC-UHFFFAOYSA-N
XLogP13.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 513.99
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

1-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 59412495
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
2-(6-bromonaphthalen-2-yl)-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 129163447
2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
CID 59412563
1-naphthalen-1-yl-2-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 170236310
1-cyclohexa-1,3-dien-1-yl-2-[4-[7-(4-methylphenyl)-9,9-diphenylfluoren-2-yl]phenyl]benzimidazole
CID 70822200
2-[4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole;2-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 159805058
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953721
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)benzimidazole
CID 59010615
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 166509851
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole?
The IUPAC name of 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole (CID 88966254) is 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole.
What is the SMILES notation for 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole?
The canonical SMILES for 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole is C1=CCCC(n2c(-c3ccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)cc3)nc3ccccc32)=C1.
What is the InChIKey of 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole?
The InChIKey is IAHFNGMDWBFJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2/c1-2-15-38(16-3-1)53-48-24-11-10-23-47(48)52-51(53)34-27-25-33(26-28-34)49-42-17-6-8-19-44(42)50(45-20-9-7-18-43(45)49)41-22-12-21-39-40(41)30-29-37-31-35-13-4-5-14-36(35)32-46(37)39/h1-2,4-15,17-32H,3,16H2.
What are the key properties of 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole?
2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole has a molecular weight of 674.85 g/mol, XLogP of 13.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole is sourced from PubChem (CID 88966254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).