1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline

C18H16N- — CID 102348703

IUPAC1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
SMILESCC(C)c1cc[c-]c(-c2nccc3ccccc23)c1
InChIInChI=1S/C18H16N/c1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18/h3-7,9-13H,1-2H3/q-1
InChIKeyQQTRIQDTWPPPOB-UHFFFAOYSA-N
MW246.33 g/mol
LogP4.83
Rot. Bonds2

About 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline

1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline (PubChem CID 102348703) has the molecular formula C18H16N- and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Name1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
PubChem CID102348703
Molecular FormulaC18H16N-
Molecular Weight246.33 g/mol
Exact Mass246.13
IUPAC Name1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
SMILESCC(C)c1cc[c-]c(-c2nccc3ccccc23)c1
InChIInChI=1S/C18H16N/c1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18/h3-7,9-13H,1-2H3/q-1
InChIKeyQQTRIQDTWPPPOB-UHFFFAOYSA-N
XLogP4.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786226
1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140587074
1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786432
iridium;1-[3-(4-phenyl-3-pyridinyl)benzene-6-id-1-yl]isoquinoline
CID 140786243
iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline
CID 164927697
1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786279
iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline
CID 140786194
1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140587086
1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tris(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline
CID 160720301
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
The IUPAC name of 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline (CID 102348703) is 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline is CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.
What is the InChIKey of 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
The InChIKey is QQTRIQDTWPPPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N/c1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18/h3-7,9-13H,1-2H3/q-1.
What are the key properties of 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline has a molecular weight of 246.33 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 102348703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).