2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole

C40H36N2 — CID 175611681

IUPAC2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCc1ccc2c(C3=CC=CCC3)c3ccccc3c(-c3ccc(N4C(C5=CCCC=C5)NC5C=CC=CC54)cc3)c2c1
InChIInChI=1S/C40H36N2/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/h2,4,6,8-12,14-26,36-37,40-41H,3,5,7,13H2,1H3
InChIKeyMYYVAVPBMUTMGF-UHFFFAOYSA-N
MW544.74 g/mol
LogP9.58
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole

2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole (PubChem CID 175611681) has the molecular formula C40H36N2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole
PubChem CID175611681
Molecular FormulaC40H36N2
Molecular Weight544.74 g/mol
Exact Mass544.29
IUPAC Name2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCc1ccc2c(C3=CC=CCC3)c3ccccc3c(-c3ccc(N4C(C5=CCCC=C5)NC5C=CC=CC54)cc3)c2c1
InChIInChI=1S/C40H36N2/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/h2,4,6,8-12,14-26,36-37,40-41H,3,5,7,13H2,1H3
InChIKeyMYYVAVPBMUTMGF-UHFFFAOYSA-N
XLogP9.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
CID 143119491
2-cyclohexa-1,5-dien-1-yl-1-[4-(2-methyl-10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzimidazole
CID 174299556
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
CID 89360166
1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
CID 89144306
9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine
CID 130250529
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
1-[4-(10-cyclohexa-1,5-dien-1-yl-2-methylanthracen-9-yl)phenyl]-2-cyclohex-2-en-1-ylbenzimidazole
CID 167210577
10-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(9,9-dimethylacridin-10-yl)-10-naphthalen-1-ylanthracen-2-yl]-9,9-dimethylacridine
CID 89111379
9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole
CID 89151922
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 59844582

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole (CID 175611681) is 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole is Cc1ccc2c(C3=CC=CCC3)c3ccccc3c(-c3ccc(N4C(C5=CCCC=C5)NC5C=CC=CC54)cc3)c2c1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole?
The InChIKey is MYYVAVPBMUTMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2/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/h2,4,6,8-12,14-26,36-37,40-41H,3,5,7,13H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole?
2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole has a molecular weight of 544.74 g/mol, XLogP of 9.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 175611681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).