2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole

C51H32N2 — CID 59629559

IUPAC2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccccc7c6c5)c5c4ccc4ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C51H32N2/c1-2-14-39(15-3-1)53-47-21-11-10-20-46(47)52-51(53)37-27-25-36(26-28-37)48-42-18-8-9-19-43(42)49(50-41-17-7-5-13-34(41)30-31-44(48)50)38-29-24-35-23-22-33-12-4-6-16-40(33)45(35)32-38/h1-32H
InChIKeySBHOZEKBSOHKPR-UHFFFAOYSA-N
MW672.83 g/mol
LogP13.79
Rot. Bonds4

About 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole

2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 59629559) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole
PubChem CID59629559
Molecular FormulaC51H32N2
Molecular Weight672.83 g/mol
Exact Mass672.26
IUPAC Name2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccccc7c6c5)c5c4ccc4ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C51H32N2/c1-2-14-39(15-3-1)53-47-21-11-10-20-46(47)52-51(53)37-27-25-36(26-28-37)48-42-18-8-9-19-43(42)49(50-41-17-7-5-13-34(41)30-31-44(48)50)38-29-24-35-23-22-33-12-4-6-16-40(33)45(35)32-38/h1-32H
InChIKeySBHOZEKBSOHKPR-UHFFFAOYSA-N
XLogP13.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(7-phenanthren-3-ylbenzo[a]anthracen-12-yl)-4,6-diphenyl-1,3,5-triazine;1-(7-phenanthren-3-ylbenzo[a]anthracen-12-yl)-2-phenylbenzimidazole;7-phenanthren-3-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 158397340
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol
CID 90380743
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole;2-[7-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthren-2-yl]-1-phenylbenzimidazole
CID 158004452
N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline
CID 58963329
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;methane
CID 159933758
2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 58963543
2-[4-[9,10-dinaphthalen-2-yl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 20771534
2-[4-[10-[6-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58894895
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-[3-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 158746248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole (CID 59629559) is 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccccc7c6c5)c5c4ccc4ccccc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is SBHOZEKBSOHKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2/c1-2-14-39(15-3-1)53-47-21-11-10-20-46(47)52-51(53)37-27-25-36(26-28-37)48-42-18-8-9-19-43(42)49(50-41-17-7-5-13-34(41)30-31-44(48)50)38-29-24-35-23-22-33-12-4-6-16-40(33)45(35)32-38/h1-32H.
What are the key properties of 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole?
2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 672.83 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-phenanthren-3-ylbenzo[a]anthracen-7-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 59629559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).