3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline

C41H39N — CID 140745251

IUPAC3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline
SMILESCc1cccc(C)c1-c1cc2ccccc2c(-c2cccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)n1
InChIInChI=1S/C41H39N/c1-30-15-12-16-31(2)40(30)39-29-36-22-10-11-26-38(36)41(42-39)37-25-14-24-35(28-37)34-23-13-21-33(27-34)20-7-4-3-6-17-32-18-8-5-9-19-32/h5,8-16,18-19,21-29H,3-4,6-7,17,20H2,1-2H3
InChIKeyMFETWEAMKGBBTJ-UHFFFAOYSA-N
MW545.77 g/mol
LogP11.20
Rot. Bonds10

About 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline

3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline (PubChem CID 140745251) has the molecular formula C41H39N and a molecular weight of 545.77 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline
PubChem CID140745251
Molecular FormulaC41H39N
Molecular Weight545.77 g/mol
Exact Mass545.31
IUPAC Name3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline
SMILESCc1cccc(C)c1-c1cc2ccccc2c(-c2cccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)n1
InChIInChI=1S/C41H39N/c1-30-15-12-16-31(2)40(30)39-29-36-22-10-11-26-38(36)41(42-39)37-25-14-24-35(28-37)34-23-13-21-33(27-34)20-7-4-3-6-17-32-18-8-5-9-19-32/h5,8-16,18-19,21-29H,3-4,6-7,17,20H2,1-2H3
InChIKeyMFETWEAMKGBBTJ-UHFFFAOYSA-N
XLogP11.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylphenyl)-2-[3-[3-(6-phenylhexyl)phenyl]phenyl]pyridine
CID 155602159
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
1-(3-phenylphenyl)-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 126578973
2-[3-[3-(6-phenylhexyl)phenyl]phenyl]quinoline
CID 122600309
2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline
CID 161262973
1-(3,5-diphenylphenyl)-3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]isoquinoline;3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-1-(3-naphthalen-1-ylphenyl)isoquinoline;3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-1-(3-phenylphenyl)isoquinoline
CID 157287615
2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 155602169
2-(3-butylphenyl)-4-phenylquinoline
CID 141357650
1-phenyl-3-(3-phenylpropyl)benzene
CID 153492299
CID 58995324
CID 58995324
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
4-methyl-2-[2-[3-(6-phenylhexyl)phenyl]-4-pyridinyl]quinazoline
CID 140675988

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline (CID 140745251) is 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline is Cc1cccc(C)c1-c1cc2ccccc2c(-c2cccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)n1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline?
The InChIKey is MFETWEAMKGBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N/c1-30-15-12-16-31(2)40(30)39-29-36-22-10-11-26-38(36)41(42-39)37-25-14-24-35(28-37)34-23-13-21-33(27-34)20-7-4-3-6-17-32-18-8-5-9-19-32/h5,8-16,18-19,21-29H,3-4,6-7,17,20H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline?
3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline has a molecular weight of 545.77 g/mol, XLogP of 11.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 140745251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).