3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole

C46H46N2 — CID 166686618

IUPAC3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole
SMILESCC1CC=C(C2Nc3ccccc3N2C2=CC=C(c3c4ccccc4c(C4=CC=CCC4)c4ccc(C5=CCCCC5)cc34)CC2)CC1
InChIInChI=1S/C46H46N2/c1-31-20-22-35(23-21-31)46-47-42-18-10-11-19-43(42)48(46)37-27-24-34(25-28-37)45-39-17-9-8-16-38(39)44(33-14-6-3-7-15-33)40-29-26-36(30-41(40)45)32-12-4-2-5-13-32/h3,6,8-12,14,16-19,22,24,26-27,29-31,46-47H,2,4-5,7,13,15,20-21,23,25,28H2,1H3
InChIKeyBRYKYCLYBOGSBC-UHFFFAOYSA-N
MW626.89 g/mol
LogP12.75
Rot. Bonds5

About 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole

3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole (PubChem CID 166686618) has the molecular formula C46H46N2 and a molecular weight of 626.89 g/mol. Its IUPAC name is 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole
PubChem CID166686618
Molecular FormulaC46H46N2
Molecular Weight626.89 g/mol
Exact Mass626.37
IUPAC Name3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole
SMILESCC1CC=C(C2Nc3ccccc3N2C2=CC=C(c3c4ccccc4c(C4=CC=CCC4)c4ccc(C5=CCCCC5)cc34)CC2)CC1
InChIInChI=1S/C46H46N2/c1-31-20-22-35(23-21-31)46-47-42-18-10-11-19-43(42)48(46)37-27-24-34(25-28-37)45-39-17-9-8-16-38(39)44(33-14-6-3-7-15-33)40-29-26-36(30-41(40)45)32-12-4-2-5-13-32/h3,6,8-12,14,16-19,22,24,26-27,29-31,46-47H,2,4-5,7,13,15,20-21,23,25,28H2,1H3
InChIKeyBRYKYCLYBOGSBC-UHFFFAOYSA-N
XLogP12.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole?
The IUPAC name of 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole (CID 166686618) is 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole.
What is the SMILES notation for 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole?
The canonical SMILES for 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole is CC1CC=C(C2Nc3ccccc3N2C2=CC=C(c3c4ccccc4c(C4=CC=CCC4)c4ccc(C5=CCCCC5)cc34)CC2)CC1.
What is the InChIKey of 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole?
The InChIKey is BRYKYCLYBOGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2/c1-31-20-22-35(23-21-31)46-47-42-18-10-11-19-43(42)48(46)37-27-24-34(25-28-37)45-39-17-9-8-16-38(39)44(33-14-6-3-7-15-33)40-29-26-36(30-41(40)45)32-12-4-2-5-13-32/h3,6,8-12,14,16-19,22,24,26-27,29-31,46-47H,2,4-5,7,13,15,20-21,23,25,28H2,1H3.
What are the key properties of 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole?
3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole has a molecular weight of 626.89 g/mol, XLogP of 12.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-(4-methylcyclohexen-1-yl)-1,2-dihydrobenzimidazole is sourced from PubChem (CID 166686618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).