2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole

C54H36N2 — CID 138528965

IUPAC2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole
SMILESC#C/C=C(\C=C/C)n1c(-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)nc2ccccc21
InChIInChI=1S/C54H36N2/c1-3-13-45(14-4-2)56-51-22-12-11-21-50(51)55-54(56)39-27-23-38(24-28-39)42-31-32-48-49(35-42)53(44-30-26-37-16-6-8-18-41(37)34-44)47-20-10-9-19-46(47)52(48)43-29-25-36-15-5-7-17-40(36)33-43/h1,4-35H,2H3/b14-4-,45-13+
InChIKeyMCFQBANBRDTECS-SDHDAWLVSA-N
MW712.90 g/mol
LogP14.37
Rot. Bonds6

About 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole

2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole (PubChem CID 138528965) has the molecular formula C54H36N2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole.

Molecular Properties

Compound Name2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole
PubChem CID138528965
Molecular FormulaC54H36N2
Molecular Weight712.90 g/mol
Exact Mass712.29
IUPAC Name2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole
SMILESC#C/C=C(\C=C/C)n1c(-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)nc2ccccc21
InChIInChI=1S/C54H36N2/c1-3-13-45(14-4-2)56-51-22-12-11-21-50(51)55-54(56)39-27-23-38(24-28-39)42-31-32-48-49(35-42)53(44-30-26-37-16-6-8-18-41(37)34-44)47-20-10-9-19-46(47)52(48)43-29-25-36-15-5-7-17-40(36)33-43/h1,4-35H,2H3/b14-4-,45-13+
InChIKeyMCFQBANBRDTECS-SDHDAWLVSA-N
XLogP14.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole
CID 155323560
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
1-[(E)-but-2-en-2-yl]-2-[3-(9,10-diphenylanthracen-2-yl)phenyl]benzimidazole
CID 142263992
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-[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
14-[4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazol-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508272
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole
CID 166656819
2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol
CID 90380743
1-cyclohexa-1,5-dien-1-yl-2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzimidazole
CID 89285985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole?
The IUPAC name of 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole (CID 138528965) is 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole.
What is the SMILES notation for 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole?
The canonical SMILES for 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole is C#C/C=C(\C=C/C)n1c(-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)nc2ccccc21.
What is the InChIKey of 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole?
The InChIKey is MCFQBANBRDTECS-SDHDAWLVSA-N. The full InChI is InChI=1S/C54H36N2/c1-3-13-45(14-4-2)56-51-22-12-11-21-50(51)55-54(56)39-27-23-38(24-28-39)42-31-32-48-49(35-42)53(44-30-26-37-16-6-8-18-41(37)34-44)47-20-10-9-19-46(47)52(48)43-29-25-36-15-5-7-17-40(36)33-43/h1,4-35H,2H3/b14-4-,45-13+.
What are the key properties of 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole?
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole has a molecular weight of 712.90 g/mol, XLogP of 14.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]benzimidazole is sourced from PubChem (CID 138528965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).