2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole

C59H36N2 — CID 167411507

IUPAC2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4ccc(-c5cccc6c7cccc8ccc9cccc(c%10ccccc%10c56)c9c87)cc4)c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C59H36N2/c1-2-17-41(18-3-1)61-53-30-11-10-29-52(53)60-59(61)58-50-23-8-6-21-46(50)54(47-22-7-9-24-51(47)58)40-33-31-37(32-34-40)42-25-14-28-49-48-27-13-16-39-36-35-38-15-12-26-44(55(38)56(39)48)43-19-4-5-20-45(43)57(42)49/h1-36H/b44-43-,49-48-,57-45-
InChIKeyXINRRVNCVQDMQM-HQRQDWRJSA-N
MW772.95 g/mol
LogP16.10
Rot. Bonds4

About 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole

2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole (PubChem CID 167411507) has the molecular formula C59H36N2 and a molecular weight of 772.95 g/mol. Its IUPAC name is 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole
PubChem CID167411507
Molecular FormulaC59H36N2
Molecular Weight772.95 g/mol
Exact Mass772.29
IUPAC Name2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4ccc(-c5cccc6c7cccc8ccc9cccc(c%10ccccc%10c56)c9c87)cc4)c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C59H36N2/c1-2-17-41(18-3-1)61-53-30-11-10-29-52(53)60-59(61)58-50-23-8-6-21-46(50)54(47-22-7-9-24-51(47)58)40-33-31-37(32-34-40)42-25-14-28-49-48-27-13-16-39-36-35-38-15-12-26-44(55(38)56(39)48)43-19-4-5-20-45(43)57(42)49/h1-36H/b44-43-,49-48-,57-45-
InChIKeyXINRRVNCVQDMQM-HQRQDWRJSA-N
XLogP16.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 516.10
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'}

Analyze 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole with MolForge

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Related Compounds

2-[4-[10-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 167410752
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610
2-(10-naphthalen-1-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 170236367
1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
CID 88544845
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167411559
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-1-phenylbenzimidazole
CID 167410699
2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167411712
2-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167412067
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
CID 167411018
1-phenyl-2-[3-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]phenyl]benzimidazole
CID 140942183
2-phenyl-1-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 87412319
1-phenyl-2-[10-[3-(2,3,4,5-tetraphenylphenyl)phenyl]anthracen-9-yl]benzimidazole;1-phenyl-2-[10-[4-(2,3,4,5-tetraphenylphenyl)phenyl]anthracen-9-yl]benzimidazole;1-phenyl-2-[4-[10-[3-(2,3,4,5-tetraphenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole;1-phenyl-2-[10-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]anthracen-9-yl]benzimidazole
CID 158895987

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole?
The IUPAC name of 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole (CID 167411507) is 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3c4ccccc4c(-c4ccc(-c5cccc6c7cccc8ccc9cccc(c%10ccccc%10c56)c9c87)cc4)c4ccccc34)nc3ccccc32)cc1.
What is the InChIKey of 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole?
The InChIKey is XINRRVNCVQDMQM-HQRQDWRJSA-N. The full InChI is InChI=1S/C59H36N2/c1-2-17-41(18-3-1)61-53-30-11-10-29-52(53)60-59(61)58-50-23-8-6-21-46(50)54(47-22-7-9-24-51(47)58)40-33-31-37(32-34-40)42-25-14-28-49-48-27-13-16-39-36-35-38-15-12-26-44(55(38)56(39)48)43-19-4-5-20-45(43)57(42)49/h1-36H/b44-43-,49-48-,57-45-.
What are the key properties of 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole?
2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole has a molecular weight of 772.95 g/mol, XLogP of 16.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 167411507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).