zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide

C55H42ClN7Zn — CID 165069065

IUPACzinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide
SMILESCC(C)(C)c1cc(-c2ncnc3c(C#N)c4ccccc4cc23)cc2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(Cl)c4ccccc4cc23)cc2ccccc12.[C-]#N.[C-]#N.[Zn+2]
InChIInChI=1S/C27H21N3.C26H21ClN2.2CN.Zn/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;1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;2*1-2;/h4-14,16H,1-3H3;4-15H,1-3H3;;;/q;;2*-1;+2
InChIKeyKLPMYMWRLPJTLF-UHFFFAOYSA-N
MW901.83 g/mol
LogP14.52
Rot. Bonds2

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

zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide (PubChem CID 165069065) has the molecular formula C55H42ClN7Zn and a molecular weight of 901.83 g/mol. Its IUPAC name is zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide.

Molecular Properties

Compound Namezinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide
PubChem CID165069065
Molecular FormulaC55H42ClN7Zn
Molecular Weight901.83 g/mol
Exact Mass899.25
IUPAC Namezinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide
SMILESCC(C)(C)c1cc(-c2ncnc3c(C#N)c4ccccc4cc23)cc2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(Cl)c4ccccc4cc23)cc2ccccc12.[C-]#N.[C-]#N.[Zn+2]
InChIInChI=1S/C27H21N3.C26H21ClN2.2CN.Zn/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;1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;2*1-2;/h4-14,16H,1-3H3;4-15H,1-3H3;;;/q;;2*-1;+2
InChIKeyKLPMYMWRLPJTLF-UHFFFAOYSA-N
XLogP14.52
TPSA122.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.83
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
CID 163364379
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)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
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
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-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dimethyl-1-benzosilol-5-yl)-7-methylthieno[3,2-d]pyrimidine
CID 176748895
8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 176812271
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

Frequently Asked Questions

What is the IUPAC name of zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide?
The IUPAC name of 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) is zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide.
What is the SMILES notation for zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide?
The canonical SMILES for zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide is CC(C)(C)c1cc(-c2ncnc3c(C#N)c4ccccc4cc23)cc2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(Cl)c4ccccc4cc23)cc2ccccc12.[C-]#N.[C-]#N.[Zn+2].
What is the InChIKey of zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide?
The InChIKey is KLPMYMWRLPJTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3.C26H21ClN2.2CN.Zn/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;1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;2*1-2;/h4-14,16H,1-3H3;4-15H,1-3H3;;;/q;;2*-1;+2.
What are the key properties of zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide?
zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide has a molecular weight of 901.83 g/mol, XLogP of 14.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile;4-(4-tert-butylnaphthalen-2-yl)-10-chlorobenzo[g]quinazoline;dicyanide is sourced from PubChem (CID 165069065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).