6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline

C27H27N — CID 158883026

IUPAC6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C4CCCC4)c4c(C)cccc4c23)c1
InChIInChI=1S/C27H27N/c1-17-13-18(2)15-22(14-17)27-26-21(11-12-28-27)16-24(20-8-4-5-9-20)25-19(3)7-6-10-23(25)26/h6-7,10-16,20H,4-5,8-9H2,1-3H3
InChIKeyAOZSCCZZIFOLNC-UHFFFAOYSA-N
MW365.52 g/mol
LogP7.64
Rot. Bonds2

About 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline

6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline (PubChem CID 158883026) has the molecular formula C27H27N and a molecular weight of 365.52 g/mol. Its IUPAC name is 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline.

Molecular Properties

Compound Name6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline
PubChem CID158883026
Molecular FormulaC27H27N
Molecular Weight365.52 g/mol
Exact Mass365.21
IUPAC Name6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C4CCCC4)c4c(C)cccc4c23)c1
InChIInChI=1S/C27H27N/c1-17-13-18(2)15-22(14-17)27-26-21(11-12-28-27)16-24(20-8-4-5-9-20)25-19(3)7-6-10-23(25)26/h6-7,10-16,20H,4-5,8-9H2,1-3H3
InChIKeyAOZSCCZZIFOLNC-UHFFFAOYSA-N
XLogP7.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline?
The IUPAC name of 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline (CID 158883026) is 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline.
What is the SMILES notation for 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline?
The canonical SMILES for 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline is Cc1cc(C)cc(-c2nccc3cc(C4CCCC4)c4c(C)cccc4c23)c1.
What is the InChIKey of 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline?
The InChIKey is AOZSCCZZIFOLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N/c1-17-13-18(2)15-22(14-17)27-26-21(11-12-28-27)16-24(20-8-4-5-9-20)25-19(3)7-6-10-23(25)26/h6-7,10-16,20H,4-5,8-9H2,1-3H3.
What are the key properties of 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline?
6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline has a molecular weight of 365.52 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline is sourced from PubChem (CID 158883026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).