3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline

C25H23N — CID 170539197

IUPAC3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline
SMILESCC(C)Cc1ccc(-c2cccc(-c3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C25H23N/c1-18(2)14-19-10-12-20(13-11-19)21-8-5-9-23(15-21)25-16-22-6-3-4-7-24(22)17-26-25/h3-13,15-18H,14H2,1-2H3
InChIKeyCWEQJKYKUWSSTO-UHFFFAOYSA-N
MW337.47 g/mol
LogP6.77
Rot. Bonds4

About 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline

3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline (PubChem CID 170539197) has the molecular formula C25H23N and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline
PubChem CID170539197
Molecular FormulaC25H23N
Molecular Weight337.47 g/mol
Exact Mass337.18
IUPAC Name3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline
SMILESCC(C)Cc1ccc(-c2cccc(-c3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C25H23N/c1-18(2)14-19-10-12-20(13-11-19)21-8-5-9-23(15-21)25-16-22-6-3-4-7-24(22)17-26-25/h3-13,15-18H,14H2,1-2H3
InChIKeyCWEQJKYKUWSSTO-UHFFFAOYSA-N
XLogP6.77
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 ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-(2-methylpropyl)-3-phenylisoquinoline
CID 170528428
3-azulen-2-ylisoquinoline
CID 139326489
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256
3-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]isoquinoline
CID 129133243
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
(3-isoquinolin-3-ylphenyl)-tripropylphosphanium
CID 59782045
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene
CID 140920171
4-(2-methylpropyl)-2-[3-[2-[3-[4-(2-methylpropyl)-2-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 118651859
2-(3-phenylphenyl)-5-[6-(3-phenylphenyl)-3-pyridinyl]pyridine
CID 59629353
1-(2-methylpropyl)-4-(3-phenylphenoxy)benzene
CID 90895465

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline?
The IUPAC name of 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline (CID 170539197) is 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline is CC(C)Cc1ccc(-c2cccc(-c3cc4ccccc4cn3)c2)cc1.
What is the InChIKey of 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline?
The InChIKey is CWEQJKYKUWSSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N/c1-18(2)14-19-10-12-20(13-11-19)21-8-5-9-23(15-21)25-16-22-6-3-4-7-24(22)17-26-25/h3-13,15-18H,14H2,1-2H3.
What are the key properties of 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline?
3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline has a molecular weight of 337.47 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 170539197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).