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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Related Compounds

zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide
CID 165069065
4-(4-tert-butylnaphthalen-2-yl)benzo[g]pteridine
CID 156629468
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 163546313
4-(4-tert-butylnaphthalen-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine
CID 163493015
4-(4-tert-butylnaphthalen-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidine
CID 153428560
4-(1-benzofuran-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741463
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
15-(4-tert-butylnaphthalen-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene
CID 171581251
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine
CID 171578898
4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171742214
6-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]furo[2,3-b]pyridine
CID 171741459

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).