3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline

C23H17Br2N — CID 138975143

IUPAC3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline
SMILESCc1ccc2c(C)nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c2c1
InChIInChI=1S/C23H17Br2N/c1-14-3-12-20-15(2)26-23(17-6-10-19(25)11-7-17)22(21(20)13-14)16-4-8-18(24)9-5-16/h3-13H,1-2H3
InChIKeyOJWANMWPRWNZQK-UHFFFAOYSA-N
MW467.20 g/mol
LogP7.71
Rot. Bonds2

About 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline

3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline (PubChem CID 138975143) has the molecular formula C23H17Br2N and a molecular weight of 467.20 g/mol. Its IUPAC name is 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline.

Molecular Properties

Compound Name3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline
PubChem CID138975143
Molecular FormulaC23H17Br2N
Molecular Weight467.20 g/mol
Exact Mass464.97
IUPAC Name3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline
SMILESCc1ccc2c(C)nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c2c1
InChIInChI=1S/C23H17Br2N/c1-14-3-12-20-15(2)26-23(17-6-10-19(25)11-7-17)22(21(20)13-14)16-4-8-18(24)9-5-16/h3-13H,1-2H3
InChIKeyOJWANMWPRWNZQK-UHFFFAOYSA-N
XLogP7.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.20
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Mesitylquinoline
CID 4193971
2-(4-Bromophenyl)quinoline
CID 1473444
3-Ethyl-2-propylbenzo[h]quinoline
CID 1778703
2-Bromo-6-phenylphenanthridine
CID 242399
2-[(E)-2-(4-bromophenyl)ethenyl]quinoline
CID 5463291
6-Bromo-2,4-diphenylquinoline
CID 632251
2-(4-Bromophenyl)-4,6-diphenylpyridine
CID 2801866
6-Bromo-2-(4-methylphenyl)-4-phenylquinoline
CID 1913800
6-Bromo-2-cyclohexyl-4-phenylquinoline
CID 134131031
2-(2-Naphthyl)quinoline
CID 3254624
2-(2-Bromophenyl)-6-methylquinoline
CID 19379830
2-(3-Bromophenyl)-4-phenylquinoline
CID 30331091

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline?
The IUPAC name of 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline (CID 138975143) is 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline.
What is the SMILES notation for 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline?
The canonical SMILES for 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline is Cc1ccc2c(C)nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c2c1.
What is the InChIKey of 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline?
The InChIKey is OJWANMWPRWNZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N/c1-14-3-12-20-15(2)26-23(17-6-10-19(25)11-7-17)22(21(20)13-14)16-4-8-18(24)9-5-16/h3-13H,1-2H3.
What are the key properties of 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline?
3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline has a molecular weight of 467.20 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-bromophenyl)-1,6-dimethylisoquinoline is sourced from PubChem (CID 138975143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).