6-butan-2-yl-1-(3-phenylphenyl)isoquinoline

C25H23N — CID 153437056

IUPAC6-butan-2-yl-1-(3-phenylphenyl)isoquinoline
SMILESCCC(C)c1ccc2c(-c3cccc(-c4ccccc4)c3)nccc2c1
InChIInChI=1S/C25H23N/c1-3-18(2)20-12-13-24-22(16-20)14-15-26-25(24)23-11-7-10-21(17-23)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3
InChIKeyBSJBENAHGAELNP-UHFFFAOYSA-N
MW337.47 g/mol
LogP7.08
Rot. Bonds4

About 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline

6-butan-2-yl-1-(3-phenylphenyl)isoquinoline (PubChem CID 153437056) has the molecular formula C25H23N and a molecular weight of 337.47 g/mol. Its IUPAC name is 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline.

Molecular Properties

Compound Name6-butan-2-yl-1-(3-phenylphenyl)isoquinoline
PubChem CID153437056
Molecular FormulaC25H23N
Molecular Weight337.47 g/mol
Exact Mass337.18
IUPAC Name6-butan-2-yl-1-(3-phenylphenyl)isoquinoline
SMILESCCC(C)c1ccc2c(-c3cccc(-c4ccccc4)c3)nccc2c1
InChIInChI=1S/C25H23N/c1-3-18(2)20-12-13-24-22(16-20)14-15-26-25(24)23-11-7-10-21(17-23)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3
InChIKeyBSJBENAHGAELNP-UHFFFAOYSA-N
XLogP7.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-propan-2-yl-1-(3-propan-2-ylphenyl)isoquinoline
CID 149405285
6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline
CID 153437049
7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
CID 139546343
5-butan-2-yl-2-(3-phenylphenyl)pyrimidine
CID 140847521
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
CID 22917034
CID 22917034
N-[4-[4-[N-(4-butan-2-ylphenyl)-4-[3-[4-[N-(4-butan-2-ylphenyl)-4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]anilino]phenyl]phenyl]anilino]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59566466
2-[3-(3-butan-2-ylphenyl)phenyl]pyridine
CID 140586014
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
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
9-[3-[3-(3-isoquinolin-1-ylphenyl)phenyl]-5-phenylphenyl]carbazole
CID 140587089

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline?
The IUPAC name of 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline (CID 153437056) is 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline.
What is the SMILES notation for 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline?
The canonical SMILES for 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline is CCC(C)c1ccc2c(-c3cccc(-c4ccccc4)c3)nccc2c1.
What is the InChIKey of 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline?
The InChIKey is BSJBENAHGAELNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N/c1-3-18(2)20-12-13-24-22(16-20)14-15-26-25(24)23-11-7-10-21(17-23)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3.
What are the key properties of 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline?
6-butan-2-yl-1-(3-phenylphenyl)isoquinoline has a molecular weight of 337.47 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-(3-phenylphenyl)isoquinoline is sourced from PubChem (CID 153437056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).