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

C27H21F3N2 — CID 155456286

IUPAC4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)cc2ccccc12
InChIInChI=1S/C27H21F3N2/c1-26(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(28,29)30)25(21)32-15-31-24/h4-15H,1-3H3
InChIKeyKDECLYMCDCAVNU-UHFFFAOYSA-N
MW430.47 g/mol
LogP7.92
Rot. Bonds1

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

4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline (PubChem CID 155456286) has the molecular formula C27H21F3N2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
PubChem CID155456286
Molecular FormulaC27H21F3N2
Molecular Weight430.47 g/mol
Exact Mass430.17
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)cc2ccccc12
InChIInChI=1S/C27H21F3N2/c1-26(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(28,29)30)25(21)32-15-31-24/h4-15H,1-3H3
InChIKeyKDECLYMCDCAVNU-UHFFFAOYSA-N
XLogP7.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-10-(trifluoromethyl)benzo[g]quinazoline?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline (CID 155456286) is 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline is CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)cc2ccccc12.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The InChIKey is KDECLYMCDCAVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2/c1-26(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(28,29)30)25(21)32-15-31-24/h4-15H,1-3H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline has a molecular weight of 430.47 g/mol, XLogP of 7.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline is sourced from PubChem (CID 155456286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).