2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole

C45H32N2 — CID 145390952

IUPAC2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
SMILESC1=CC2N=C(c3ccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)cc3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C45H32N2/c1-4-14-32(15-5-1)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)31-24-26-34(27-25-31)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-30,41-42H
InChIKeyQDPDWULTHVZRMG-UHFFFAOYSA-N
MW600.77 g/mol
LogP11.12
Rot. Bonds5

About 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole

2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole (PubChem CID 145390952) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
PubChem CID145390952
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
SMILESC1=CC2N=C(c3ccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)cc3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C45H32N2/c1-4-14-32(15-5-1)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)31-24-26-34(27-25-31)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-30,41-42H
InChIKeyQDPDWULTHVZRMG-UHFFFAOYSA-N
XLogP11.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 511.12
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

2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;2-[4-[2,6-diphenyl-10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[2-naphthalen-2-yl-10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[2-phenyl-10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 164962129
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
CID 145202397
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
9-[4-[10-(4-carbazol-9-ylphenyl)-2-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 58963473
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
2-naphthalen-2-yl-6,9,10-triphenylanthracene
CID 59342692
10-(4-bromophenyl)-2,9-diphenylanthracene
CID 130365947

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole (CID 145390952) is 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole is C1=CC2N=C(c3ccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)cc3)N(c3ccccc3)C2C=C1.
What is the InChIKey of 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
The InChIKey is QDPDWULTHVZRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-4-14-32(15-5-1)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)31-24-26-34(27-25-31)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-30,41-42H.
What are the key properties of 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole has a molecular weight of 600.77 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 145390952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).