2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole

C40H32N2 — CID 174299556

IUPAC2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole
SMILESCc1ccc2c(-c3ccccc3)c3ccccc3c(C3=CC=C(n4c(C5=CCCC=C5)nc5ccccc54)CC3)c2c1
InChIInChI=1S/C40H32N2/c1-27-20-25-34-35(26-27)39(33-17-9-8-16-32(33)38(34)28-12-4-2-5-13-28)29-21-23-31(24-22-29)42-37-19-11-10-18-36(37)41-40(42)30-14-6-3-7-15-30/h2,4-6,8-21,23,25-26H,3,7,22,24H2,1H3
InChIKeySYRLQBHWXFNPNE-UHFFFAOYSA-N
MW540.71 g/mol
LogP10.77
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole

2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole (PubChem CID 174299556) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole
PubChem CID174299556
Molecular FormulaC40H32N2
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole
SMILESCc1ccc2c(-c3ccccc3)c3ccccc3c(C3=CC=C(n4c(C5=CCCC=C5)nc5ccccc54)CC3)c2c1
InChIInChI=1S/C40H32N2/c1-27-20-25-34-35(26-27)39(33-17-9-8-16-32(33)38(34)28-12-4-2-5-13-28)29-21-23-31(24-22-29)42-37-19-11-10-18-36(37)41-40(42)30-14-6-3-7-15-30/h2,4-6,8-21,23,25-26H,3,7,22,24H2,1H3
InChIKeySYRLQBHWXFNPNE-UHFFFAOYSA-N
XLogP10.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 510.77
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

1-[4-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-phenylbenzimidazole
CID 168725301
1-phenyl-2-[9-phenyl-10-(4-phenylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]benzimidazole
CID 130184277
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
2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 166907609
1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole
CID 167210577
1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole
CID 143119530
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
CID 146493059
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
1-cyclohexa-1,5-dien-1-yl-2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzimidazole
CID 89285985
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
1-cyclohexa-1,5-dien-1-yl-2-[3-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]benzimidazole
CID 89218102

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole (CID 174299556) is 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole is Cc1ccc2c(-c3ccccc3)c3ccccc3c(C3=CC=C(n4c(C5=CCCC=C5)nc5ccccc54)CC3)c2c1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole?
The InChIKey is SYRLQBHWXFNPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2/c1-27-20-25-34-35(26-27)39(33-17-9-8-16-32(33)38(34)28-12-4-2-5-13-28)29-21-23-31(24-22-29)42-37-19-11-10-18-36(37)41-40(42)30-14-6-3-7-15-30/h2,4-6,8-21,23,25-26H,3,7,22,24H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole?
2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole has a molecular weight of 540.71 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole is sourced from PubChem (CID 174299556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).