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

C49H30N2 — CID 167411559

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)naphthalen-1-yl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C49H30N2/c1-2-14-34(15-3-1)51-46-23-9-8-22-45(46)50-49(51)43-29-28-35(36-16-4-6-18-38(36)43)33-26-27-40-42-21-11-13-32-25-24-31-12-10-20-41(47(31)48(32)42)37-17-5-7-19-39(37)44(40)30-33/h1-30H/b41-37-,42-40-,44-39-
InChIKeyIPHLCBSRVSGOON-DNCBQYLTSA-N
MW646.79 g/mol
LogP13.28
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)naphthalen-1-yl]-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)naphthalen-1-yl]-1-phenylbenzimidazole (PubChem CID 167411559) has the molecular formula C49H30N2 and a molecular weight of 646.79 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)naphthalen-1-yl]-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)naphthalen-1-yl]-1-phenylbenzimidazole
PubChem CID167411559
Molecular FormulaC49H30N2
Molecular Weight646.79 g/mol
Exact Mass646.24
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)naphthalen-1-yl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C49H30N2/c1-2-14-34(15-3-1)51-46-23-9-8-22-45(46)50-49(51)43-29-28-35(36-16-4-6-18-38(36)43)33-26-27-40-42-21-11-13-32-25-24-31-12-10-20-41(47(31)48(32)42)37-17-5-7-19-39(37)44(40)30-33/h1-30H/b41-37-,42-40-,44-39-
InChIKeyIPHLCBSRVSGOON-DNCBQYLTSA-N
XLogP13.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 513.28
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)naphthalen-1-yl]-1-phenylbenzimidazole with MolForge

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Related Compounds

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)phenyl]-1-phenylbenzimidazole
CID 167410699
2-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412753
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
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-ethyl-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]benzimidazole
CID 167413067
2-[4-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 118604213
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412155
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
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
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-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
CID 59412563

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)naphthalen-1-yl]-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)naphthalen-1-yl]-1-phenylbenzimidazole (CID 167411559) 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)naphthalen-1-yl]-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)naphthalen-1-yl]-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)naphthalen-1-yl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)c4ccccc34)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)naphthalen-1-yl]-1-phenylbenzimidazole?
The InChIKey is IPHLCBSRVSGOON-DNCBQYLTSA-N. The full InChI is InChI=1S/C49H30N2/c1-2-14-34(15-3-1)51-46-23-9-8-22-45(46)50-49(51)43-29-28-35(36-16-4-6-18-38(36)43)33-26-27-40-42-21-11-13-32-25-24-31-12-10-20-41(47(31)48(32)42)37-17-5-7-19-39(37)44(40)30-33/h1-30H/b41-37-,42-40-,44-39-.
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)naphthalen-1-yl]-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)naphthalen-1-yl]-1-phenylbenzimidazole has a molecular weight of 646.79 g/mol, XLogP of 13.28, 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)naphthalen-1-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 167411559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).