3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline

C31H22N2 — CID 170983853

IUPAC3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline
SMILESc1ccc(-c2cc3ccccc3c(Cc3nc(-c4ccccc4)cc4ccccc34)n2)cc1
InChIInChI=1S/C31H22N2/c1-3-11-22(12-4-1)28-19-24-15-7-9-17-26(24)30(32-28)21-31-27-18-10-8-16-25(27)20-29(33-31)23-13-5-2-6-14-23/h1-20H,21H2
InChIKeySBUJIDJEVMHKEI-UHFFFAOYSA-N
MW422.53 g/mol
LogP7.71
Rot. Bonds4

About 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline

3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline (PubChem CID 170983853) has the molecular formula C31H22N2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline.

Molecular Properties

Compound Name3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline
PubChem CID170983853
Molecular FormulaC31H22N2
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline
SMILESc1ccc(-c2cc3ccccc3c(Cc3nc(-c4ccccc4)cc4ccccc34)n2)cc1
InChIInChI=1S/C31H22N2/c1-3-11-22(12-4-1)28-19-24-15-7-9-17-26(24)30(32-28)21-31-27-18-10-8-16-25(27)20-29(33-31)23-13-5-2-6-14-23/h1-20H,21H2
InChIKeySBUJIDJEVMHKEI-UHFFFAOYSA-N
XLogP7.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-phenylisoquinoline
CID 10376139
3-phenylisoquinoline-1-carboxylic acid
CID 13336383
1-(difluoromethyl)-3-phenylisoquinoline
CID 158150441
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
2-chloro-4-phenanthren-9-yl-6-phenylpyrimidine
CID 126681895
1-(3-phenylphenyl)-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 126578973
oxo-bis[(3-phenylisoquinolin-1-yl)oxy]phosphanium
CID 174924369
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 88557909
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
1-[3-(3-phenylisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one
CID 59354944

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline?
The IUPAC name of 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline (CID 170983853) is 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline.
What is the SMILES notation for 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline?
The canonical SMILES for 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline is c1ccc(-c2cc3ccccc3c(Cc3nc(-c4ccccc4)cc4ccccc34)n2)cc1.
What is the InChIKey of 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline?
The InChIKey is SBUJIDJEVMHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2/c1-3-11-22(12-4-1)28-19-24-15-7-9-17-26(24)30(32-28)21-31-27-18-10-8-16-25(27)20-29(33-31)23-13-5-2-6-14-23/h1-20H,21H2.
What are the key properties of 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline?
3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline has a molecular weight of 422.53 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline is sourced from PubChem (CID 170983853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).