4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline

C42H28F6N4 — CID 139321889

IUPAC4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline
SMILESFC(F)(F)C(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C42H28F6N4/c43-41(44,45)40(42(46,47)48,33-25-27-36(28-26-33)52(34-17-9-3-10-18-34)35-19-11-4-12-20-35)32-23-21-31(22-24-32)39-50-37(29-13-5-1-6-14-29)49-38(51-39)30-15-7-2-8-16-30/h1-28H
InChIKeyKDYJNSBRPGFCLT-UHFFFAOYSA-N
MW702.70 g/mol
LogP11.75
Rot. Bonds8

About 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline

4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline (PubChem CID 139321889) has the molecular formula C42H28F6N4 and a molecular weight of 702.70 g/mol. Its IUPAC name is 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline
PubChem CID139321889
Molecular FormulaC42H28F6N4
Molecular Weight702.70 g/mol
Exact Mass702.22
IUPAC Name4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline
SMILESFC(F)(F)C(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C42H28F6N4/c43-41(44,45)40(42(46,47)48,33-25-27-36(28-26-33)52(34-17-9-3-10-18-34)35-19-11-4-12-20-35)32-23-21-31(22-24-32)39-50-37(29-13-5-1-6-14-29)49-38(51-39)30-15-7-2-8-16-30/h1-28H
InChIKeyKDYJNSBRPGFCLT-UHFFFAOYSA-N
XLogP11.75
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline (CID 139321889) is 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline is FC(F)(F)C(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline?
The InChIKey is KDYJNSBRPGFCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28F6N4/c43-41(44,45)40(42(46,47)48,33-25-27-36(28-26-33)52(34-17-9-3-10-18-34)35-19-11-4-12-20-35)32-23-21-31(22-24-32)39-50-37(29-13-5-1-6-14-29)49-38(51-39)30-15-7-2-8-16-30/h1-28H.
What are the key properties of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline?
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline has a molecular weight of 702.70 g/mol, XLogP of 11.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139321889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).