2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole

C51H34N2 — CID 167410764

IUPAC2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3cccc4c5cccc6ccc7cccc(c8ccccc8c34)c7c65)cc2)c2ccccc12
InChIInChI=1S/C51H34N2/c1-2-48-52-45-22-7-8-23-47(45)53(48)46-31-30-36(38-14-3-5-16-40(38)46)32-24-26-33(27-25-32)37-18-11-21-44-43-20-10-13-35-29-28-34-12-9-19-41(49(34)50(35)43)39-15-4-6-17-42(39)51(37)44/h3-31H,2H2,1H3/b41-39-,44-43-,51-42-
InChIKeyOSXOEWFFUHWAFA-QZLJZTFLSA-N
MW674.85 g/mol
LogP13.84
Rot. Bonds4

About 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole

2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole (PubChem CID 167410764) has the molecular formula C51H34N2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole
PubChem CID167410764
Molecular FormulaC51H34N2
Molecular Weight674.85 g/mol
Exact Mass674.27
IUPAC Name2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3cccc4c5cccc6ccc7cccc(c8ccccc8c34)c7c65)cc2)c2ccccc12
InChIInChI=1S/C51H34N2/c1-2-48-52-45-22-7-8-23-47(45)53(48)46-31-30-36(38-14-3-5-16-40(38)46)32-24-26-33(27-25-32)37-18-11-21-44-43-20-10-13-35-29-28-34-12-9-19-41(49(34)50(35)43)39-15-4-6-17-42(39)51(37)44/h3-31H,2H2,1H3/b41-39-,44-43-,51-42-
InChIKeyOSXOEWFFUHWAFA-QZLJZTFLSA-N
XLogP13.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole with MolForge

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Related Compounds

2-ethyl-1-[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]naphthalen-1-yl]benzimidazole
CID 167410698
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043026
2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070045
2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043037
1-[4-[10-(2,5-diphenylphenyl)-2-phenylanthracen-9-yl]naphthalen-1-yl]-2-ethylbenzimidazole
CID 166043177
2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043088
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
2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235869
1-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]-2-ethylbenzimidazole
CID 170236605
2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070877
1-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071363
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole (CID 167410764) is 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3cccc4c5cccc6ccc7cccc(c8ccccc8c34)c7c65)cc2)c2ccccc12.
What is the InChIKey of 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole?
The InChIKey is OSXOEWFFUHWAFA-QZLJZTFLSA-N. The full InChI is InChI=1S/C51H34N2/c1-2-48-52-45-22-7-8-23-47(45)53(48)46-31-30-36(38-14-3-5-16-40(38)46)32-24-26-33(27-25-32)37-18-11-21-44-43-20-10-13-35-29-28-34-12-9-19-41(49(34)50(35)43)39-15-4-6-17-42(39)51(37)44/h3-31H,2H2,1H3/b41-39-,44-43-,51-42-.
What are the key properties of 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole?
2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole has a molecular weight of 674.85 g/mol, XLogP of 13.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[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]naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 167410764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).