1,6-dichloro-3,4-diphenylisoquinoline

C21H13Cl2N — CID 102204844

IUPAC1,6-dichloro-3,4-diphenylisoquinoline
SMILESClc1ccc2c(Cl)nc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C21H13Cl2N/c22-16-11-12-17-18(13-16)19(14-7-3-1-4-8-14)20(24-21(17)23)15-9-5-2-6-10-15/h1-13H
InChIKeyFITGAHUUYAKFSZ-UHFFFAOYSA-N
MW350.25 g/mol
LogP6.88
Rot. Bonds2

About 1,6-dichloro-3,4-diphenylisoquinoline

1,6-dichloro-3,4-diphenylisoquinoline (PubChem CID 102204844) has the molecular formula C21H13Cl2N and a molecular weight of 350.25 g/mol. Its IUPAC name is 1,6-dichloro-3,4-diphenylisoquinoline.

Molecular Properties

Compound Name1,6-dichloro-3,4-diphenylisoquinoline
PubChem CID102204844
Molecular FormulaC21H13Cl2N
Molecular Weight350.25 g/mol
Exact Mass349.04
IUPAC Name1,6-dichloro-3,4-diphenylisoquinoline
SMILESClc1ccc2c(Cl)nc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C21H13Cl2N/c22-16-11-12-17-18(13-16)19(14-7-3-1-4-8-14)20(24-21(17)23)15-9-5-2-6-10-15/h1-13H
InChIKeyFITGAHUUYAKFSZ-UHFFFAOYSA-N
XLogP6.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(4-chlorophenyl)-5,6-diphenylpyrazine
CID 155576945
4,7-dichloro-2-(4-phenylphenyl)quinazoline
CID 87604357
6-chloro-4-phenyl-2H-phthalazin-1-one
CID 134109277
9-bromo-2-chloro-10-phenylanthracene
CID 90194805
1-chloro-7-methoxy-3,4-bis(4-methoxyphenyl)isoquinoline
CID 101082516
benzo[k]fluoranthene;9-chloro-7,12-diphenylbenzo[k]fluoranthene
CID 159219608
(6-chloro-4-phenylphthalazin-1-yl)hydrazine
CID 21283331
7-chloro-5-phenyl-1,4-benzodiazepin-2-one
CID 23615668
1-(6-chloro-2,4-diphenylquinolin-3-yl)-2,2,2-trifluoroethanone
CID 2501340
3,7-bis(4-chlorophenyl)-2,8-diphenylpyrazino[2,3-g]quinoxaline
CID 21026465
6-chloro-3-(4-chlorophenyl)-2-phenylquinoxaline
CID 132520838
8-chloro-3-methyl-5-phenyl-2H-pyrazolo[4,3-c]isoquinoline
CID 11243342

Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-3,4-diphenylisoquinoline?
The IUPAC name of 1,6-dichloro-3,4-diphenylisoquinoline (CID 102204844) is 1,6-dichloro-3,4-diphenylisoquinoline.
What is the SMILES notation for 1,6-dichloro-3,4-diphenylisoquinoline?
The canonical SMILES for 1,6-dichloro-3,4-diphenylisoquinoline is Clc1ccc2c(Cl)nc(-c3ccccc3)c(-c3ccccc3)c2c1.
What is the InChIKey of 1,6-dichloro-3,4-diphenylisoquinoline?
The InChIKey is FITGAHUUYAKFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N/c22-16-11-12-17-18(13-16)19(14-7-3-1-4-8-14)20(24-21(17)23)15-9-5-2-6-10-15/h1-13H.
What are the key properties of 1,6-dichloro-3,4-diphenylisoquinoline?
1,6-dichloro-3,4-diphenylisoquinoline has a molecular weight of 350.25 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-3,4-diphenylisoquinoline is sourced from PubChem (CID 102204844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).