1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline

C38H36N2 — CID 140678792

IUPAC1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
SMILESc1cc(CCCCCCCCc2cccc(-c3nccc4ccccc34)c2)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C38H36N2/c1(3-5-13-29-15-11-19-33(27-29)37-35-21-9-7-17-31(35)23-25-39-37)2-4-6-14-30-16-12-20-34(28-30)38-36-22-10-8-18-32(36)24-26-40-38/h7-12,15-28H,1-6,13-14H2
InChIKeyCDWVHRSZSJSBHW-UHFFFAOYSA-N
MW520.72 g/mol
LogP10.24
Rot. Bonds11

About 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline

1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline (PubChem CID 140678792) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
PubChem CID140678792
Molecular FormulaC38H36N2
Molecular Weight520.72 g/mol
Exact Mass520.29
IUPAC Name1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
SMILESc1cc(CCCCCCCCc2cccc(-c3nccc4ccccc34)c2)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C38H36N2/c1(3-5-13-29-15-11-19-33(27-29)37-35-21-9-7-17-31(35)23-25-39-37)2-4-6-14-30-16-12-20-34(28-30)38-36-22-10-8-18-32(36)24-26-40-38/h7-12,15-28H,1-6,13-14H2
InChIKeyCDWVHRSZSJSBHW-UHFFFAOYSA-N
XLogP10.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
CID 140678913
carbanide;iridium;1-phenylisoquinoline
CID 166502152
3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline
CID 140745251
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline
CID 143732763
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
CID 22917034
CID 22917034
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 140595206
1-(4-ethylphenyl)isoquinoline
CID 58184660

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline (CID 140678792) is 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline is c1cc(CCCCCCCCc2cccc(-c3nccc4ccccc34)c2)cc(-c2nccc3ccccc23)c1.
What is the InChIKey of 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline?
The InChIKey is CDWVHRSZSJSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2/c1(3-5-13-29-15-11-19-33(27-29)37-35-21-9-7-17-31(35)23-25-39-37)2-4-6-14-30-16-12-20-34(28-30)38-36-22-10-8-18-32(36)24-26-40-38/h7-12,15-28H,1-6,13-14H2.
What are the key properties of 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline?
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline has a molecular weight of 520.72 g/mol, XLogP of 10.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline is sourced from PubChem (CID 140678792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).