1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline

C35H36N2 — CID 155607540

IUPAC1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline
SMILESCc1cc(C)cc(-c2ncc(CCCCc3ccc(-c4ccccc4)nc3)c3cc(C(C)C)ccc23)c1
InChIInChI=1S/C35H36N2/c1-24(2)29-15-16-32-33(21-29)30(23-37-35(32)31-19-25(3)18-26(4)20-31)13-9-8-10-27-14-17-34(36-22-27)28-11-6-5-7-12-28/h5-7,11-12,14-24H,8-10,13H2,1-4H3
InChIKeyMFOKFNQHTMKUGA-UHFFFAOYSA-N
MW484.69 g/mol
LogP9.27
Rot. Bonds8

About 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline

1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline (PubChem CID 155607540) has the molecular formula C35H36N2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline
PubChem CID155607540
Molecular FormulaC35H36N2
Molecular Weight484.69 g/mol
Exact Mass484.29
IUPAC Name1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline
SMILESCc1cc(C)cc(-c2ncc(CCCCc3ccc(-c4ccccc4)nc3)c3cc(C(C)C)ccc23)c1
InChIInChI=1S/C35H36N2/c1-24(2)29-15-16-32-33(21-29)30(23-37-35(32)31-19-25(3)18-26(4)20-31)13-9-8-10-27-14-17-34(36-22-27)28-11-6-5-7-12-28/h5-7,11-12,14-24H,8-10,13H2,1-4H3
InChIKeyMFOKFNQHTMKUGA-UHFFFAOYSA-N
XLogP9.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 59.27
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-naphthalen-1-yl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
CID 155607555
5-methyl-2-[4-(6-phenylhexyl)phenyl]pyridine
CID 140814097
4-(3,5-dimethylphenyl)-7-propan-2-ylquinazoline
CID 138464518
2,3-bis(3,5-dimethylphenyl)-5-(4-phenylphenyl)pyrazine
CID 118103502
2-(3,5-dimethylphenyl)-4-phenyl-5-propan-2-ylpyridine
CID 140847625
2-[3-(3,5-diphenylphenyl)phenyl]-5-octylpyridine
CID 140867035
CID 174030221
CID 174030221
4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline
CID 155607504
4,5-dibromo-2-phenylpyridine;5-hex-5-enyl-2-phenylpyridine;2-phenyl-4,5-bis[6-(6-phenyl-3-pyridinyl)hexyl]pyridine
CID 158830906
2-[6-(3-methylphenyl)-3-pyridinyl]ethanol
CID 117001661
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 177269899
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline (CID 155607540) is 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline is Cc1cc(C)cc(-c2ncc(CCCCc3ccc(-c4ccccc4)nc3)c3cc(C(C)C)ccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline?
The InChIKey is MFOKFNQHTMKUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2/c1-24(2)29-15-16-32-33(21-29)30(23-37-35(32)31-19-25(3)18-26(4)20-31)13-9-8-10-27-14-17-34(36-22-27)28-11-6-5-7-12-28/h5-7,11-12,14-24H,8-10,13H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline?
1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline has a molecular weight of 484.69 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline is sourced from PubChem (CID 155607540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).