1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole

C43H32N2 — CID 142263992

IUPAC1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole
SMILESC/C=C(\C)n1c(-c2cccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)c2)nc2ccccc21
InChIInChI=1S/C43H32N2/c1-3-29(2)45-40-24-13-12-23-39(40)44-43(45)34-20-14-19-32(27-34)33-25-26-37-38(28-33)42(31-17-8-5-9-18-31)36-22-11-10-21-35(36)41(37)30-15-6-4-7-16-30/h3-28H,1-2H3/b29-3+
InChIKeyYNECIADPLLWZFG-KHEHHPRCSA-N
MW576.74 g/mol
LogP11.89
Rot. Bonds5

About 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole

1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole (PubChem CID 142263992) has the molecular formula C43H32N2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole
PubChem CID142263992
Molecular FormulaC43H32N2
Molecular Weight576.74 g/mol
Exact Mass576.26
IUPAC Name1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole
SMILESC/C=C(\C)n1c(-c2cccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)c2)nc2ccccc21
InChIInChI=1S/C43H32N2/c1-3-29(2)45-40-24-13-12-23-39(40)44-43(45)34-20-14-19-32(27-34)33-25-26-37-38(28-33)42(31-17-8-5-9-18-31)36-22-11-10-21-35(36)41(37)30-15-6-4-7-16-30/h3-28H,1-2H3/b29-3+
InChIKeyYNECIADPLLWZFG-KHEHHPRCSA-N
XLogP11.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 511.89
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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169070695
1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole
CID 129257085
1-[4-(2,10-diphenylanthracen-9-yl)phenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzimidazole
CID 129306673
2-(9,10-diphenylanthracen-2-yl)-6-methylbenzimidazolo[1,2-c]quinazoline
CID 129257054
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole
CID 155323560
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
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
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole
CID 138528965
1-[2-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylbenzimidazole
CID 170235690

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole (CID 142263992) is 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole is C/C=C(\C)n1c(-c2cccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)c2)nc2ccccc21.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole?
The InChIKey is YNECIADPLLWZFG-KHEHHPRCSA-N. The full InChI is InChI=1S/C43H32N2/c1-3-29(2)45-40-24-13-12-23-39(40)44-43(45)34-20-14-19-32(27-34)33-25-26-37-38(28-33)42(31-17-8-5-9-18-31)36-22-11-10-21-35(36)41(37)30-15-6-4-7-16-30/h3-28H,1-2H3/b29-3+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole?
1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole has a molecular weight of 576.74 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 142263992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).