2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

C45H24F18N6 — CID 59711247

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESFC(F)(F)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2nc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)nc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C45H24F18N6/c46-40(47,48)25-1-13-31(14-2-25)67(32-15-3-26(4-16-32)41(49,50)51)37-64-38(68(33-17-5-27(6-18-33)42(52,53)54)34-19-7-28(8-20-34)43(55,56)57)66-39(65-37)69(35-21-9-29(10-22-35)44(58,59)60)36-23-11-30(12-24-36)45(61,62)63/h1-24H
InChIKeyXSQVQKOTLWQZNV-UHFFFAOYSA-N
MW990.69 g/mol
LogP16.39
Rot. Bonds9

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 59711247) has the molecular formula C45H24F18N6 and a molecular weight of 990.69 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID59711247
Molecular FormulaC45H24F18N6
Molecular Weight990.69 g/mol
Exact Mass990.18
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESFC(F)(F)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2nc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)nc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C45H24F18N6/c46-40(47,48)25-1-13-31(14-2-25)67(32-15-3-26(4-16-32)41(49,50)51)37-64-38(68(33-17-5-27(6-18-33)42(52,53)54)34-19-7-28(8-20-34)43(55,56)57)66-39(65-37)69(35-21-9-29(10-22-35)44(58,59)60)36-23-11-30(12-24-36)45(61,62)63/h1-24H
InChIKeyXSQVQKOTLWQZNV-UHFFFAOYSA-N
XLogP16.39
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.69
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 59711247) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is FC(F)(F)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2nc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)nc(N(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XSQVQKOTLWQZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24F18N6/c46-40(47,48)25-1-13-31(14-2-25)67(32-15-3-26(4-16-32)41(49,50)51)37-64-38(68(33-17-5-27(6-18-33)42(52,53)54)34-19-7-28(8-20-34)43(55,56)57)66-39(65-37)69(35-21-9-29(10-22-35)44(58,59)60)36-23-11-30(12-24-36)45(61,62)63/h1-24H.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 990.69 g/mol, XLogP of 16.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 59711247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).