8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine

C39H46F3N5 — CID 118857470

IUPAC8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
SMILESCC1(C)c2ccc(-c3ncc(-c4nc(C5CCCCC5)nc(C5CCCCC5)n4)c4nc(C(F)(F)F)ccc34)cc2C(C)(C)C1(C)C
InChIInChI=1S/C39H46F3N5/c1-36(2)28-19-17-25(21-29(28)37(3,4)38(36,5)6)31-26-18-20-30(39(40,41)42)44-32(26)27(22-43-31)35-46-33(23-13-9-7-10-14-23)45-34(47-35)24-15-11-8-12-16-24/h17-24H,7-16H2,1-6H3
InChIKeyXVPNPSYZBZOUHO-UHFFFAOYSA-N
MW641.83 g/mol
LogP10.86
Rot. Bonds4

About 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine

8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine (PubChem CID 118857470) has the molecular formula C39H46F3N5 and a molecular weight of 641.83 g/mol. Its IUPAC name is 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine.

Molecular Properties

Compound Name8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
PubChem CID118857470
Molecular FormulaC39H46F3N5
Molecular Weight641.83 g/mol
Exact Mass641.37
IUPAC Name8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
SMILESCC1(C)c2ccc(-c3ncc(-c4nc(C5CCCCC5)nc(C5CCCCC5)n4)c4nc(C(F)(F)F)ccc34)cc2C(C)(C)C1(C)C
InChIInChI=1S/C39H46F3N5/c1-36(2)28-19-17-25(21-29(28)37(3,4)38(36,5)6)31-26-18-20-30(39(40,41)42)44-32(26)27(22-43-31)35-46-33(23-13-9-7-10-14-23)45-34(47-35)24-15-11-8-12-16-24/h17-24H,7-16H2,1-6H3
InChIKeyXVPNPSYZBZOUHO-UHFFFAOYSA-N
XLogP10.86
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
The IUPAC name of 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine (CID 118857470) is 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine.
What is the SMILES notation for 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
The canonical SMILES for 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine is CC1(C)c2ccc(-c3ncc(-c4nc(C5CCCCC5)nc(C5CCCCC5)n4)c4nc(C(F)(F)F)ccc34)cc2C(C)(C)C1(C)C.
What is the InChIKey of 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
The InChIKey is XVPNPSYZBZOUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N5/c1-36(2)28-19-17-25(21-29(28)37(3,4)38(36,5)6)31-26-18-20-30(39(40,41)42)44-32(26)27(22-43-31)35-46-33(23-13-9-7-10-14-23)45-34(47-35)24-15-11-8-12-16-24/h17-24H,7-16H2,1-6H3.
What are the key properties of 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine has a molecular weight of 641.83 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine is sourced from PubChem (CID 118857470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).