4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile

C27H21N3 — CID 163364379

IUPAC4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
SMILESCC(C)(C)c1cc(-c2ncnc3c(C#N)c4ccccc4cc23)cc2ccccc12
InChIInChI=1S/C27H21N3/c1-27(2,3)24-14-19(12-17-8-5-7-11-21(17)24)25-22-13-18-9-4-6-10-20(18)23(15-28)26(22)30-16-29-25/h4-14,16H,1-3H3
InChIKeyADUOBSCTVPTFMX-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.77
Rot. Bonds1

About 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile

4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile (PubChem CID 163364379) has the molecular formula C27H21N3 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
PubChem CID163364379
Molecular FormulaC27H21N3
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
SMILESCC(C)(C)c1cc(-c2ncnc3c(C#N)c4ccccc4cc23)cc2ccccc12
InChIInChI=1S/C27H21N3/c1-27(2,3)24-14-19(12-17-8-5-7-11-21(17)24)25-22-13-18-9-4-6-10-20(18)23(15-28)26(22)30-16-29-25/h4-14,16H,1-3H3
InChIKeyADUOBSCTVPTFMX-UHFFFAOYSA-N
XLogP6.77
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile (CID 163364379) is 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile is CC(C)(C)c1cc(-c2ncnc3c(C#N)c4ccccc4cc23)cc2ccccc12.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile?
The InChIKey is ADUOBSCTVPTFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3/c1-27(2,3)24-14-19(12-17-8-5-7-11-21(17)24)25-22-13-18-9-4-6-10-20(18)23(15-28)26(22)30-16-29-25/h4-14,16H,1-3H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile?
4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile has a molecular weight of 387.49 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile is sourced from PubChem (CID 163364379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).