2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

C66H42N4 — CID 20771530

IUPAC2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(-c6cccc7ccccc67)c6cc(-c7nc8ccccc8n7-c7ccccc7)ccc6c(-c6cccc7ccccc67)c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C66H42N4/c1-3-21-49(22-4-1)69-61-31-13-11-29-59(61)67-65(69)46-35-33-43(34-36-46)47-37-39-55-57(41-47)63(53-27-15-19-44-17-7-9-25-51(44)53)56-40-38-48(42-58(56)64(55)54-28-16-20-45-18-8-10-26-52(45)54)66-68-60-30-12-14-32-62(60)70(66)50-23-5-2-6-24-50/h1-42H
InChIKeyYSXFUDUCJTYIBW-UHFFFAOYSA-N
MW891.09 g/mol
LogP17.31
Rot. Bonds7

About 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 20771530) has the molecular formula C66H42N4 and a molecular weight of 891.09 g/mol. Its IUPAC name is 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
PubChem CID20771530
Molecular FormulaC66H42N4
Molecular Weight891.09 g/mol
Exact Mass890.34
IUPAC Name2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(-c6cccc7ccccc67)c6cc(-c7nc8ccccc8n7-c7ccccc7)ccc6c(-c6cccc7ccccc67)c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C66H42N4/c1-3-21-49(22-4-1)69-61-31-13-11-29-59(61)67-65(69)46-35-33-43(34-36-46)47-37-39-55-57(41-47)63(53-27-15-19-44-17-7-9-25-51(44)53)56-40-38-48(42-58(56)64(55)54-28-16-20-45-18-8-10-26-52(45)54)66-68-60-30-12-14-32-62(60)70(66)50-23-5-2-6-24-50/h1-42H
InChIKeyYSXFUDUCJTYIBW-UHFFFAOYSA-N
XLogP17.31
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.09
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole
CID 4286584
1-Methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide
CID 46184871
3-[1,3-Bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide
CID 134151780
Benzimidazolium, tris(1-dodecyl-3-methyl-2-phenyl-, ferricyanide
CID 81692
4-[1-(1-naphthylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CID 830427
1-(2-methylbenzyl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-benzimidazole
CID 4627406
2-(2-naphthalen-2-yl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carbonitrile
CID 10572145
2-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carbonitrile
CID 10715112
1-[[4-[2-(4,5-dihydro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
CID 25147556
1-Naphthalen-2-ylmethyl-2-piperazin-1-yl-1H-benzoimidazole
CID 44307990
2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride
CID 44531711
3-[1-(4-fluorophenyl)-4,5-diphenylimidazol-2-yl]-2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 122191975

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (CID 20771530) is 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6cccc7ccccc67)c6cc(-c7nc8ccccc8n7-c7ccccc7)ccc6c(-c6cccc7ccccc67)c5c4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is YSXFUDUCJTYIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N4/c1-3-21-49(22-4-1)69-61-31-13-11-29-59(61)67-65(69)46-35-33-43(34-36-46)47-37-39-55-57(41-47)63(53-27-15-19-44-17-7-9-25-51(44)53)56-40-38-48(42-58(56)64(55)54-28-16-20-45-18-8-10-26-52(45)54)66-68-60-30-12-14-32-62(60)70(66)50-23-5-2-6-24-50/h1-42H.
What are the key properties of 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 891.09 g/mol, XLogP of 17.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9,10-dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 20771530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).