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

C58H46N2 — CID 166715883

IUPAC3-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
SMILESCC1C=C(c2ccccc2)C(c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3cc(-c4ccc(-c5nc6c(n5C5=CC=CCC5)CCC=C6)cc4)ccc23)=CC1
InChIInChI=1S/C58H46N2/c1-39-29-35-50(52(37-39)42-19-7-3-8-20-42)56-48-25-13-14-26-49(48)57(47-24-12-11-23-46(47)41-17-5-2-6-18-41)53-38-44(34-36-51(53)56)40-30-32-43(33-31-40)58-59-54-27-15-16-28-55(54)60(58)45-21-9-4-10-22-45/h2-9,11-15,17-21,23-27,30-39H,10,16,22,28-29H2,1H3
InChIKeyBADMKLNJDKNZNX-UHFFFAOYSA-N
MW771.02 g/mol
LogP15.51
Rot. Bonds7

About 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

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 (PubChem CID 166715883) has the molecular formula C58H46N2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID166715883
Molecular FormulaC58H46N2
Molecular Weight771.02 g/mol
Exact Mass770.37
IUPAC Name3-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
SMILESCC1C=C(c2ccccc2)C(c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3cc(-c4ccc(-c5nc6c(n5C5=CC=CCC5)CCC=C6)cc4)ccc23)=CC1
InChIInChI=1S/C58H46N2/c1-39-29-35-50(52(37-39)42-19-7-3-8-20-42)56-48-25-13-14-26-49(48)57(47-24-12-11-23-46(47)41-17-5-2-6-18-41)53-38-44(34-36-51(53)56)40-30-32-43(33-31-40)58-59-54-27-15-16-28-55(54)60(58)45-21-9-4-10-22-45/h2-9,11-15,17-21,23-27,30-39H,10,16,22,28-29H2,1H3
InChIKeyBADMKLNJDKNZNX-UHFFFAOYSA-N
XLogP15.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 515.51
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

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
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
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-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 166907609
2-(4-ethylphenyl)-10-(6-phenylcyclohexa-1,5-dien-1-yl)-9-(2-phenylphenyl)anthracene
CID 143872388
1-phenyl-2-[9-phenyl-10-(4-phenylphenyl)anthracen-2-yl]-8H-cyclohepta[d]imidazole
CID 166777407
2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-3-phenyl-4,5-dihydrobenzimidazole
CID 89092282
2-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-9,10-bis(2-phenylphenyl)anthracene
CID 18740150
2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 88966254
2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole
CID 70666907
9-naphthalen-1-yl-2-phenyl-10-(2-phenylphenyl)anthracene
CID 58323636
1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,10-bis(2-phenylphenyl)anthracen-2-yl]phenyl]benzimidazole
CID 20771522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=C(c2ccccc2)C(c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3cc(-c4ccc(-c5nc6c(n5C5=CC=CCC5)CCC=C6)cc4)ccc23)=CC1.
What is the InChIKey of 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?
The InChIKey is BADMKLNJDKNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2/c1-39-29-35-50(52(37-39)42-19-7-3-8-20-42)56-48-25-13-14-26-49(48)57(47-24-12-11-23-46(47)41-17-5-2-6-18-41)53-38-44(34-36-51(53)56)40-30-32-43(33-31-40)58-59-54-27-15-16-28-55(54)60(58)45-21-9-4-10-22-45/h2-9,11-15,17-21,23-27,30-39H,10,16,22,28-29H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 771.02 g/mol, XLogP of 15.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166715883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).