7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline

C37H35N — CID 170221173

IUPAC7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline
SMILESCc1ccc(-c2cnc(-c3cc(C)cc4c3Cc3ccccc3-4)c3cc(C4CCC(C)(C)C4)ccc23)cc1
InChIInChI=1S/C37H35N/c1-23-9-11-25(12-10-23)35-22-38-36(34-19-26(13-14-30(34)35)28-15-16-37(3,4)21-28)33-18-24(2)17-31-29-8-6-5-7-27(29)20-32(31)33/h5-14,17-19,22,28H,15-16,20-21H2,1-4H3
InChIKeyZOLKMHHKSUKFHQ-UHFFFAOYSA-N
MW493.69 g/mol
LogP10.05
Rot. Bonds3

About 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline

7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline (PubChem CID 170221173) has the molecular formula C37H35N and a molecular weight of 493.69 g/mol. Its IUPAC name is 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline.

Molecular Properties

Compound Name7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline
PubChem CID170221173
Molecular FormulaC37H35N
Molecular Weight493.69 g/mol
Exact Mass493.28
IUPAC Name7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline
SMILESCc1ccc(-c2cnc(-c3cc(C)cc4c3Cc3ccccc3-4)c3cc(C4CCC(C)(C)C4)ccc23)cc1
InChIInChI=1S/C37H35N/c1-23-9-11-25(12-10-23)35-22-38-36(34-19-26(13-14-30(34)35)28-15-16-37(3,4)21-28)33-18-24(2)17-31-29-8-6-5-7-27(29)20-32(31)33/h5-14,17-19,22,28H,15-16,20-21H2,1-4H3
InChIKeyZOLKMHHKSUKFHQ-UHFFFAOYSA-N
XLogP10.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline?
The IUPAC name of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline (CID 170221173) is 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline.
What is the SMILES notation for 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline?
The canonical SMILES for 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline is Cc1ccc(-c2cnc(-c3cc(C)cc4c3Cc3ccccc3-4)c3cc(C4CCC(C)(C)C4)ccc23)cc1.
What is the InChIKey of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline?
The InChIKey is ZOLKMHHKSUKFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N/c1-23-9-11-25(12-10-23)35-22-38-36(34-19-26(13-14-30(34)35)28-15-16-37(3,4)21-28)33-18-24(2)17-31-29-8-6-5-7-27(29)20-32(31)33/h5-14,17-19,22,28H,15-16,20-21H2,1-4H3.
What are the key properties of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline?
7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline has a molecular weight of 493.69 g/mol, XLogP of 10.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline is sourced from PubChem (CID 170221173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).