8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline

C31H31N — CID 157202673

IUPAC8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline
SMILESCC(C)Cc1ccc(-c2nccc3c2ccc2c4ccc(CC(C)C)cc4ccc32)cc1
InChIInChI=1S/C31H31N/c1-20(2)17-22-5-8-24(9-6-22)31-30-14-13-27-26-11-7-23(18-21(3)4)19-25(26)10-12-28(27)29(30)15-16-32-31/h5-16,19-21H,17-18H2,1-4H3
InChIKeyBRYVDDZHHJCEGO-UHFFFAOYSA-N
MW417.60 g/mol
LogP8.61
Rot. Bonds5

About 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline

8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline (PubChem CID 157202673) has the molecular formula C31H31N and a molecular weight of 417.60 g/mol. Its IUPAC name is 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline
PubChem CID157202673
Molecular FormulaC31H31N
Molecular Weight417.60 g/mol
Exact Mass417.25
IUPAC Name8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline
SMILESCC(C)Cc1ccc(-c2nccc3c2ccc2c4ccc(CC(C)C)cc4ccc32)cc1
InChIInChI=1S/C31H31N/c1-20(2)17-22-5-8-24(9-6-22)31-30-14-13-27-26-11-7-23(18-21(3)4)19-25(26)10-12-28(27)29(30)15-16-32-31/h5-16,19-21H,17-18H2,1-4H3
InChIKeyBRYVDDZHHJCEGO-UHFFFAOYSA-N
XLogP8.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 58.61
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 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline?
The IUPAC name of 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline (CID 157202673) is 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline.
What is the SMILES notation for 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline?
The canonical SMILES for 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline is CC(C)Cc1ccc(-c2nccc3c2ccc2c4ccc(CC(C)C)cc4ccc32)cc1.
What is the InChIKey of 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline?
The InChIKey is BRYVDDZHHJCEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N/c1-20(2)17-22-5-8-24(9-6-22)31-30-14-13-27-26-11-7-23(18-21(3)4)19-25(26)10-12-28(27)29(30)15-16-32-31/h5-16,19-21H,17-18H2,1-4H3.
What are the key properties of 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline?
8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline has a molecular weight of 417.60 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline is sourced from PubChem (CID 157202673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).