1,3-ditert-butylbenzo[f]quinazoline

C20H24N2 — CID 168834441

IUPAC1,3-ditert-butylbenzo[f]quinazoline
SMILESCC(C)(C)c1nc(C(C)(C)C)c2c(ccc3ccccc32)n1
InChIInChI=1S/C20H24N2/c1-19(2,3)17-16-14-10-8-7-9-13(14)11-12-15(16)21-18(22-17)20(4,5)6/h7-12H,1-6H3
InChIKeyPIFTUDMLXYNIGZ-UHFFFAOYSA-N
MW292.43 g/mol
LogP5.38
Rot. Bonds

About 1,3-ditert-butylbenzo[f]quinazoline

1,3-ditert-butylbenzo[f]quinazoline (PubChem CID 168834441) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1,3-ditert-butylbenzo[f]quinazoline.

Molecular Properties

Compound Name1,3-ditert-butylbenzo[f]quinazoline
PubChem CID168834441
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name1,3-ditert-butylbenzo[f]quinazoline
SMILESCC(C)(C)c1nc(C(C)(C)C)c2c(ccc3ccccc32)n1
InChIInChI=1S/C20H24N2/c1-19(2,3)17-16-14-10-8-7-9-13(14)11-12-15(16)21-18(22-17)20(4,5)6/h7-12H,1-6H3
InChIKeyPIFTUDMLXYNIGZ-UHFFFAOYSA-N
XLogP5.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-ditert-butylbenzo[f]quinazoline?
The IUPAC name of 1,3-ditert-butylbenzo[f]quinazoline (CID 168834441) is 1,3-ditert-butylbenzo[f]quinazoline.
What is the SMILES notation for 1,3-ditert-butylbenzo[f]quinazoline?
The canonical SMILES for 1,3-ditert-butylbenzo[f]quinazoline is CC(C)(C)c1nc(C(C)(C)C)c2c(ccc3ccccc32)n1.
What is the InChIKey of 1,3-ditert-butylbenzo[f]quinazoline?
The InChIKey is PIFTUDMLXYNIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2/c1-19(2,3)17-16-14-10-8-7-9-13(14)11-12-15(16)21-18(22-17)20(4,5)6/h7-12H,1-6H3.
What are the key properties of 1,3-ditert-butylbenzo[f]quinazoline?
1,3-ditert-butylbenzo[f]quinazoline has a molecular weight of 292.43 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzo[f]quinazoline is sourced from PubChem (CID 168834441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).