1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine

C54H21F36N3 — CID 58868333

IUPAC1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine
SMILESFC(F)(F)c1cc(N(c2cc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C54H21F36N3/c55-43(56,57)22-1-23(44(58,59)60)8-34(7-22)91(35-9-24(45(61,62)63)2-25(10-35)46(64,65)66)40-19-41(92(36-11-26(47(67,68)69)3-27(12-36)48(70,71)72)37-13-28(49(73,74)75)4-29(14-37)50(76,77)78)21-42(20-40)93(38-15-30(51(79,80)81)5-31(16-38)52(82,83)84)39-17-32(53(85,86)87)6-33(18-39)54(88,89)90/h1-21H
InChIKeyZEGFUFYAPSCXKN-UHFFFAOYSA-N
MW1395.71 g/mol
LogP24.32
Rot. Bonds9

About 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine

1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine (PubChem CID 58868333) has the molecular formula C54H21F36N3 and a molecular weight of 1395.71 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine
PubChem CID58868333
Molecular FormulaC54H21F36N3
Molecular Weight1395.71 g/mol
Exact Mass1395.12
IUPAC Name1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine
SMILESFC(F)(F)c1cc(N(c2cc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C54H21F36N3/c55-43(56,57)22-1-23(44(58,59)60)8-34(7-22)91(35-9-24(45(61,62)63)2-25(10-35)46(64,65)66)40-19-41(92(36-11-26(47(67,68)69)3-27(12-36)48(70,71)72)37-13-28(49(73,74)75)4-29(14-37)50(76,77)78)21-42(20-40)93(38-15-30(51(79,80)81)5-31(16-38)52(82,83)84)39-17-32(53(85,86)87)6-33(18-39)54(88,89)90/h1-21H
InChIKeyZEGFUFYAPSCXKN-UHFFFAOYSA-N
XLogP24.32
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.71
LogP ≤ 524.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine?
The IUPAC name of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine (CID 58868333) is 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine?
The canonical SMILES for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine is FC(F)(F)c1cc(N(c2cc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine?
The InChIKey is ZEGFUFYAPSCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H21F36N3/c55-43(56,57)22-1-23(44(58,59)60)8-34(7-22)91(35-9-24(45(61,62)63)2-25(10-35)46(64,65)66)40-19-41(92(36-11-26(47(67,68)69)3-27(12-36)48(70,71)72)37-13-28(49(73,74)75)4-29(14-37)50(76,77)78)21-42(20-40)93(38-15-30(51(79,80)81)5-31(16-38)52(82,83)84)39-17-32(53(85,86)87)6-33(18-39)54(88,89)90/h1-21H.
What are the key properties of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine?
1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine has a molecular weight of 1395.71 g/mol, XLogP of 24.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine is sourced from PubChem (CID 58868333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).