2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole

C58H44N2 — CID 118617935

IUPAC2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
SMILESCC1(c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C5Nc6ccccc6N5c5ccccc5)cc4)cc23)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C58H44N2/c1-58(37-35-44(36-38-58)41-17-7-3-8-18-41)56-51-22-12-11-21-49(51)55(45-29-25-42(26-30-45)40-15-5-2-6-16-40)50-34-33-47(39-52(50)56)43-27-31-46(32-28-43)57-59-53-23-13-14-24-54(53)60(57)48-19-9-4-10-20-48/h2-37,39,57,59H,38H2,1H3
InChIKeySXNRNZGVULAQGM-UHFFFAOYSA-N
MW769.00 g/mol
LogP15.56
Rot. Bonds7

About 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole

2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole (PubChem CID 118617935) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
PubChem CID118617935
Molecular FormulaC58H44N2
Molecular Weight769.00 g/mol
Exact Mass768.35
IUPAC Name2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
SMILESCC1(c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C5Nc6ccccc6N5c5ccccc5)cc4)cc23)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C58H44N2/c1-58(37-35-44(36-38-58)41-17-7-3-8-18-41)56-51-22-12-11-21-49(51)55(45-29-25-42(26-30-45)40-15-5-2-6-16-40)50-34-33-47(39-52(50)56)43-27-31-46(32-28-43)57-59-53-23-13-14-24-54(53)60(57)48-19-9-4-10-20-48/h2-37,39,57,59H,38H2,1H3
InChIKeySXNRNZGVULAQGM-UHFFFAOYSA-N
XLogP15.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 515.56
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
The IUPAC name of 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole (CID 118617935) is 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole.
What is the SMILES notation for 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
The canonical SMILES for 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole is CC1(c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C5Nc6ccccc6N5c5ccccc5)cc4)cc23)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
The InChIKey is SXNRNZGVULAQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-58(37-35-44(36-38-58)41-17-7-3-8-18-41)56-51-22-12-11-21-49(51)55(45-29-25-42(26-30-45)40-15-5-2-6-16-40)50-34-33-47(39-52(50)56)43-27-31-46(32-28-43)57-59-53-23-13-14-24-54(53)60(57)48-19-9-4-10-20-48/h2-37,39,57,59H,38H2,1H3.
What are the key properties of 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole has a molecular weight of 769.00 g/mol, XLogP of 15.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole is sourced from PubChem (CID 118617935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).