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

C45H28N2 — CID 167410699

IUPAC2-[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
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)cc3)nc3ccccc32)cc1
InChIInChI=1S/C45H28N2/c1-2-12-34(13-3-1)47-42-19-7-6-18-41(42)46-45(47)32-24-20-29(21-25-32)33-26-27-37-39-17-9-11-31-23-22-30-10-8-16-38(43(30)44(31)39)35-14-4-5-15-36(35)40(37)28-33/h1-28H/b38-35-,39-37-,40-36-
InChIKeyYNHLZSLPYCKGCO-APNHCROBSA-N
MW596.73 g/mol
LogP12.13
Rot. Bonds3

About 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

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 (PubChem CID 167410699) has the molecular formula C45H28N2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167410699
Molecular FormulaC45H28N2
Molecular Weight596.73 g/mol
Exact Mass596.23
IUPAC Name2-[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
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)cc3)nc3ccccc32)cc1
InChIInChI=1S/C45H28N2/c1-2-12-34(13-3-1)47-42-19-7-6-18-41(42)46-45(47)32-24-20-29(21-25-32)33-26-27-37-39-17-9-11-31-23-22-30-10-8-16-38(43(30)44(31)39)35-14-4-5-15-36(35)40(37)28-33/h1-28H/b38-35-,39-37-,40-36-
InChIKeyYNHLZSLPYCKGCO-APNHCROBSA-N
XLogP12.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
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
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
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-[4-(1,8-diphenylphenanthren-3-yl)phenyl]-1-phenylbenzimidazole
CID 175392622
9-phenyl-3-[7-(1-phenylbenzimidazol-2-yl)triphenylen-2-yl]carbazole
CID 169294130
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;methane
CID 159933758
13-[4-(1-phenylbenzimidazol-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 71229737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)cc3)nc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is YNHLZSLPYCKGCO-APNHCROBSA-N. The full InChI is InChI=1S/C45H28N2/c1-2-12-34(13-3-1)47-42-19-7-6-18-41(42)46-45(47)32-24-20-29(21-25-32)33-26-27-37-39-17-9-11-31-23-22-30-10-8-16-38(43(30)44(31)39)35-14-4-5-15-36(35)40(37)28-33/h1-28H/b38-35-,39-37-,40-36-.
What are the key properties of 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?
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 has a molecular weight of 596.73 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167410699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).