1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole

C53H32N2 — CID 167411818

IUPAC1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)cc2)cc1
InChIInChI=1S/C53H32N2/c1-2-9-39(10-3-1)53-54-47-17-4-5-18-48(47)55(53)42-29-27-34(28-30-42)33-19-21-35(22-20-33)41-31-40-26-25-38-12-7-15-44-43-14-6-11-36-23-24-37-13-8-16-45(51(37)49(36)43)46(32-41)52(40)50(38)44/h1-32H/b44-43-,46-45-
InChIKeyAWNYYUWVZWFABC-PHJOFKSPSA-N
MW696.85 g/mol
LogP14.38
Rot. Bonds4

About 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole

1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole (PubChem CID 167411818) has the molecular formula C53H32N2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole
PubChem CID167411818
Molecular FormulaC53H32N2
Molecular Weight696.85 g/mol
Exact Mass696.26
IUPAC Name1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)cc2)cc1
InChIInChI=1S/C53H32N2/c1-2-9-39(10-3-1)53-54-47-17-4-5-18-48(47)55(53)42-29-27-34(28-30-42)33-19-21-35(22-20-33)41-31-40-26-25-38-12-7-15-44-43-14-6-11-36-23-24-37-13-8-16-45(51(37)49(36)43)46(32-41)52(40)50(38)44/h1-32H/b44-43-,46-45-
InChIKeyAWNYYUWVZWFABC-PHJOFKSPSA-N
XLogP14.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole with MolForge

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Related Compounds

1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole
CID 167410373
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-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole
CID 90362549
2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole
CID 90362628
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
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
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
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
2-[4-[9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 167136922
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 121307195
3,6-diphenyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 123380544
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole (CID 167411818) is 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole?
The InChIKey is AWNYYUWVZWFABC-PHJOFKSPSA-N. The full InChI is InChI=1S/C53H32N2/c1-2-9-39(10-3-1)53-54-47-17-4-5-18-48(47)55(53)42-29-27-34(28-30-42)33-19-21-35(22-20-33)41-31-40-26-25-38-12-7-15-44-43-14-6-11-36-23-24-37-13-8-16-45(51(37)49(36)43)46(32-41)52(40)50(38)44/h1-32H/b44-43-,46-45-.
What are the key properties of 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole?
1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole has a molecular weight of 696.85 g/mol, XLogP of 14.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 167411818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).