4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline

C29H21F3N2S — CID 163546313

IUPAC4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)cc2cc3ccsc3cc12
InChIInChI=1S/C29H21F3N2S/c1-28(2,3)23-13-19(11-18-10-17-8-9-35-24(17)14-21(18)23)26-22-12-16-6-4-5-7-20(16)25(29(30,31)32)27(22)34-15-33-26/h4-15H,1-3H3
InChIKeyFCKYXROIFFLVGL-UHFFFAOYSA-N
MW486.56 g/mol
LogP9.13
Rot. Bonds1

About 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline

4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline (PubChem CID 163546313) has the molecular formula C29H21F3N2S and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline.

Molecular Properties

Compound Name4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
PubChem CID163546313
Molecular FormulaC29H21F3N2S
Molecular Weight486.56 g/mol
Exact Mass486.14
IUPAC Name4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)cc2cc3ccsc3cc12
InChIInChI=1S/C29H21F3N2S/c1-28(2,3)23-13-19(11-18-10-17-8-9-35-24(17)14-21(18)23)26-22-12-16-6-4-5-7-20(16)25(29(30,31)32)27(22)34-15-33-26/h4-15H,1-3H3
InChIKeyFCKYXROIFFLVGL-UHFFFAOYSA-N
XLogP9.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 59.13
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

1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 163446084
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
CID 163364379
6-(1-benzothiophen-5-yl)-4-(4-tert-butylnaphthalen-2-yl)furo[3,2-d]pyrimidine
CID 171717812
2-(1-benzothiophen-6-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[3,2-c]pyridine
CID 171718260
6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine
CID 171717750
1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760281
4-(1H-benzimidazol-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 162696171
2-(1-benzothiophen-5-yl)-4-(4-tert-butylnaphthalen-2-yl)furo[3,2-c]pyridine
CID 171717712
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)-2-thieno[2,3-c]pyridin-5-ylthieno[3,2-c]pyridine
CID 171718710
2-(1-benzothiophen-6-yl)-7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171718136

Frequently Asked Questions

What is the IUPAC name of 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The IUPAC name of 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline (CID 163546313) is 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline.
What is the SMILES notation for 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The canonical SMILES for 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline is CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)cc2cc3ccsc3cc12.
What is the InChIKey of 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The InChIKey is FCKYXROIFFLVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2S/c1-28(2,3)23-13-19(11-18-10-17-8-9-35-24(17)14-21(18)23)26-22-12-16-6-4-5-7-20(16)25(29(30,31)32)27(22)34-15-33-26/h4-15H,1-3H3.
What are the key properties of 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline has a molecular weight of 486.56 g/mol, XLogP of 9.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline is sourced from PubChem (CID 163546313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).