3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole

C54H42N2 — CID 166905632

IUPAC3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole
SMILESCC1C=c2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6c(n5C5=CCCC=C5)CCC=C6)cc4)ccc3c(-c3ccc4ccccc4c3)c2=CC1
InChIInChI=1S/C54H42N2/c1-35-19-29-46-48(31-35)53(44-27-23-37-12-6-8-14-41(37)33-44)49-34-42(28-30-47(49)52(46)43-26-22-36-11-5-7-13-40(36)32-43)38-20-24-39(25-21-38)54-55-50-17-9-10-18-51(50)56(54)45-15-3-2-4-16-45/h3,5-9,11-17,20-35H,2,4,10,18-19H2,1H3
InChIKeyGXFFVAMZSNEJHT-UHFFFAOYSA-N
MW718.94 g/mol
LogP12.76
Rot. Bonds5

About 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole

3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole (PubChem CID 166905632) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole
PubChem CID166905632
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole
SMILESCC1C=c2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6c(n5C5=CCCC=C5)CCC=C6)cc4)ccc3c(-c3ccc4ccccc4c3)c2=CC1
InChIInChI=1S/C54H42N2/c1-35-19-29-46-48(31-35)53(44-27-23-37-12-6-8-14-41(37)33-44)49-34-42(28-30-47(49)52(46)43-26-22-36-11-5-7-13-40(36)32-43)38-20-24-39(25-21-38)54-55-50-17-9-10-18-51(50)56(54)45-15-3-2-4-16-45/h3,5-9,11-17,20-35H,2,4,10,18-19H2,1H3
InChIKeyGXFFVAMZSNEJHT-UHFFFAOYSA-N
XLogP12.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole with MolForge

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzimidazole
CID 89285985
3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(4-methyl-6-phenylcyclohexa-1,5-dien-1-yl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-4,5-dihydrobenzimidazole
CID 166715883
9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole
CID 89189458
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
CID 146493059
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
2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole
CID 70666907
2-(4-methylcyclohexa-1,5-dien-1-yl)-9,10-dinaphthalen-2-ylanthracene
CID 143250486
9-[6-(3,4-dihydrocarbazol-9-yl)-9-(3-methylphenyl)-10-naphthalen-2-yl-2,3-dihydroanthracen-2-yl]-3,4-dihydrocarbazole
CID 70930491
3-[5-[10-(6-methylnaphthalen-2-yl)-9-naphthalen-2-yl-6,7-dihydroanthracen-2-yl]-2-pyridinyl]quinoline
CID 142335647
3-[4-[9-cyclohexa-1,3-dien-1-yl-10-(7,8-dihydronaphthalen-2-yl)anthracen-2-yl]phenyl]-5-methyl-2-phenyl-4,5-dihydrobenzimidazole
CID 166686617
2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole
CID 139514376
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole (CID 166905632) is 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole is CC1C=c2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6c(n5C5=CCCC=C5)CCC=C6)cc4)ccc3c(-c3ccc4ccccc4c3)c2=CC1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole?
The InChIKey is GXFFVAMZSNEJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2/c1-35-19-29-46-48(31-35)53(44-27-23-37-12-6-8-14-41(37)33-44)49-34-42(28-30-47(49)52(46)43-26-22-36-11-5-7-13-40(36)32-43)38-20-24-39(25-21-38)54-55-50-17-9-10-18-51(50)56(54)45-15-3-2-4-16-45/h3,5-9,11-17,20-35H,2,4,10,18-19H2,1H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole?
3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole has a molecular weight of 718.94 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-[4-(7-methyl-9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)phenyl]-4,5-dihydrobenzimidazole is sourced from PubChem (CID 166905632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).