1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole

C40H32N2 — CID 170004457

IUPAC1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
SMILESCc1nc2ccc(-c3ccc(-c4c5ccccc5c(C5=CCCC=C5)c5ccccc45)cc3)cc2n1C1C=CC=CC1
InChIInChI=1S/C40H32N2/c1-27-41-37-25-24-31(26-38(37)42(27)32-14-6-3-7-15-32)28-20-22-30(23-21-28)40-35-18-10-8-16-33(35)39(29-12-4-2-5-13-29)34-17-9-11-19-36(34)40/h3-4,6-14,16-26,32H,2,5,15H2,1H3
InChIKeyXKTITRODERNOHO-UHFFFAOYSA-N
MW540.71 g/mol
LogP10.78
Rot. Bonds4

About 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole

1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole (PubChem CID 170004457) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
PubChem CID170004457
Molecular FormulaC40H32N2
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
SMILESCc1nc2ccc(-c3ccc(-c4c5ccccc5c(C5=CCCC=C5)c5ccccc45)cc3)cc2n1C1C=CC=CC1
InChIInChI=1S/C40H32N2/c1-27-41-37-25-24-31(26-38(37)42(27)32-14-6-3-7-15-32)28-20-22-30(23-21-28)40-35-18-10-8-16-33(35)39(29-12-4-2-5-13-29)34-17-9-11-19-36(34)40/h3-4,6-14,16-26,32H,2,5,15H2,1H3
InChIKeyXKTITRODERNOHO-UHFFFAOYSA-N
XLogP10.78
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 ≤ 510.78
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

9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
1-cyclohexa-1,5-dien-1-yl-2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzimidazole
CID 89285985
2-methyl-1-phenyl-6-[4-(10-phenyl-2,3-dihydroanthracen-9-yl)phenyl]benzimidazole
CID 134389370
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
CID 146493059
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-methyl-1-phenyl-6-[4-(10-phenyl-1,2-dihydroanthracen-9-yl)phenyl]benzimidazole
CID 129305926
3-[10-(4-cyclohexa-1,5-dien-1-ylphenyl)anthracen-9-yl]benzimidazolo[1,2-a]quinoline
CID 175636623
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole
CID 88908847
2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
CID 155064850
2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 166907609

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole (CID 170004457) is 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole is Cc1nc2ccc(-c3ccc(-c4c5ccccc5c(C5=CCCC=C5)c5ccccc45)cc3)cc2n1C1C=CC=CC1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
The InChIKey is XKTITRODERNOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2/c1-27-41-37-25-24-31(26-38(37)42(27)32-14-6-3-7-15-32)28-20-22-30(23-21-28)40-35-18-10-8-16-33(35)39(29-12-4-2-5-13-29)34-17-9-11-19-36(34)40/h3-4,6-14,16-26,32H,2,5,15H2,1H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole has a molecular weight of 540.71 g/mol, XLogP of 10.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 170004457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).