1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline

C41H39NS — CID 143732763

IUPAC1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline
SMILESCCCCSc1ccc(-c2cc(-c3ccc(CCCC)cc3)cc(-c3cccc(-c4nccc5ccccc45)c3)c2)cc1
InChIInChI=1S/C41H39NS/c1-3-5-10-30-15-17-31(18-16-30)36-27-37(32-19-21-39(22-20-32)43-25-6-4-2)29-38(28-36)34-12-9-13-35(26-34)41-40-14-8-7-11-33(40)23-24-42-41/h7-9,11-24,26-29H,3-6,10,25H2,1-2H3
InChIKeyIBRPUOHQTHGVFV-UHFFFAOYSA-N
MW577.84 g/mol
LogP12.14
Rot. Bonds11

About 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline

1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline (PubChem CID 143732763) has the molecular formula C41H39NS and a molecular weight of 577.84 g/mol. Its IUPAC name is 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline
PubChem CID143732763
Molecular FormulaC41H39NS
Molecular Weight577.84 g/mol
Exact Mass577.28
IUPAC Name1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline
SMILESCCCCSc1ccc(-c2cc(-c3ccc(CCCC)cc3)cc(-c3cccc(-c4nccc5ccccc45)c3)c2)cc1
InChIInChI=1S/C41H39NS/c1-3-5-10-30-15-17-31(18-16-30)36-27-37(32-19-21-39(22-20-32)43-25-6-4-2)29-38(28-36)34-12-9-13-35(26-34)41-40-14-8-7-11-33(40)23-24-42-41/h7-9,11-24,26-29H,3-6,10,25H2,1-2H3
InChIKeyIBRPUOHQTHGVFV-UHFFFAOYSA-N
XLogP12.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.84
LogP ≤ 512.14
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

1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664
1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline
CID 140727157
1-(3-butyl-4-fluorophenyl)isoquinoline
CID 140726966
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
1-(4-ethylphenyl)isoquinoline
CID 58184660
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
CID 171043591

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline (CID 143732763) is 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline is CCCCSc1ccc(-c2cc(-c3ccc(CCCC)cc3)cc(-c3cccc(-c4nccc5ccccc45)c3)c2)cc1.
What is the InChIKey of 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline?
The InChIKey is IBRPUOHQTHGVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NS/c1-3-5-10-30-15-17-31(18-16-30)36-27-37(32-19-21-39(22-20-32)43-25-6-4-2)29-38(28-36)34-12-9-13-35(26-34)41-40-14-8-7-11-33(40)23-24-42-41/h7-9,11-24,26-29H,3-6,10,25H2,1-2H3.
What are the key properties of 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline?
1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline has a molecular weight of 577.84 g/mol, XLogP of 12.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 143732763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).