2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole

C42H36N2 — CID 155149468

IUPAC2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1C1=CC=C(c2c3ccccc3c(-c3ccc(C4=CC(C)CC=C4)cc3)c3ccccc23)CC1
InChIInChI=1S/C42H36N2/c1-3-40-43-38-17-8-9-18-39(38)44(40)33-25-23-31(24-26-33)42-36-15-6-4-13-34(36)41(35-14-5-7-16-37(35)42)30-21-19-29(20-22-30)32-12-10-11-28(2)27-32/h4-10,12-23,25,27-28H,3,11,24,26H2,1-2H3
InChIKeySPJLTNPLVWYPLG-UHFFFAOYSA-N
MW568.76 g/mol
LogP11.27
Rot. Bonds5

About 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole

2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole (PubChem CID 155149468) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole
PubChem CID155149468
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1C1=CC=C(c2c3ccccc3c(-c3ccc(C4=CC(C)CC=C4)cc3)c3ccccc23)CC1
InChIInChI=1S/C42H36N2/c1-3-40-43-38-17-8-9-18-39(38)44(40)33-25-23-31(24-26-33)42-36-15-6-4-13-34(36)41(35-14-5-7-16-37(35)42)30-21-19-29(20-22-30)32-12-10-11-28(2)27-32/h4-10,12-23,25,27-28H,3,11,24,26H2,1-2H3
InChIKeySPJLTNPLVWYPLG-UHFFFAOYSA-N
XLogP11.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 511.27
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

2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole
CID 174299556
1-[4-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-phenylbenzimidazole
CID 168725301
2-ethyl-1-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 153433793
1-phenyl-2-[9-phenyl-10-(4-phenylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]benzimidazole
CID 130184277
2-ethyl-1-[10-[4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]anthracen-9-yl]benzimidazole
CID 155788451
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole
CID 166043104
CID 174118971
CID 174118971
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole (CID 155149468) is 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole is CCc1nc2ccccc2n1C1=CC=C(c2c3ccccc3c(-c3ccc(C4=CC(C)CC=C4)cc3)c3ccccc23)CC1.
What is the InChIKey of 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole?
The InChIKey is SPJLTNPLVWYPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2/c1-3-40-43-38-17-8-9-18-39(38)44(40)33-25-23-31(24-26-33)42-36-15-6-4-13-34(36)41(35-14-5-7-16-37(35)42)30-21-19-29(20-22-30)32-12-10-11-28(2)27-32/h4-10,12-23,25,27-28H,3,11,24,26H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole?
2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole has a molecular weight of 568.76 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole is sourced from PubChem (CID 155149468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).