3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine

C48H28F9N3O3 — CID 59582206

IUPAC3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine
SMILESFC(F)=C(F)Oc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(OC(F)=C(F)F)cc4)ccc2n3-c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C48H28F9N3O3/c49-43(50)46(55)61-36-19-11-31(12-20-36)58(29-7-3-1-4-8-29)34-17-25-41-39(27-34)40-28-35(18-26-42(40)60(41)33-15-23-38(24-16-33)63-48(57)45(53)54)59(30-9-5-2-6-10-30)32-13-21-37(22-14-32)62-47(56)44(51)52/h1-28H
InChIKeyLHYXZUHWGYAHMG-UHFFFAOYSA-N
MW865.75 g/mol
LogP15.97
Rot. Bonds13

About 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine

3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine (PubChem CID 59582206) has the molecular formula C48H28F9N3O3 and a molecular weight of 865.75 g/mol. Its IUPAC name is 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine
PubChem CID59582206
Molecular FormulaC48H28F9N3O3
Molecular Weight865.75 g/mol
Exact Mass865.20
IUPAC Name3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine
SMILESFC(F)=C(F)Oc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(OC(F)=C(F)F)cc4)ccc2n3-c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C48H28F9N3O3/c49-43(50)46(55)61-36-19-11-31(12-20-36)58(29-7-3-1-4-8-29)34-17-25-41-39(27-34)40-28-35(18-26-42(40)60(41)33-15-23-38(24-16-33)63-48(57)45(53)54)59(30-9-5-2-6-10-30)32-13-21-37(22-14-32)62-47(56)44(51)52/h1-28H
InChIKeyLHYXZUHWGYAHMG-UHFFFAOYSA-N
XLogP15.97
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.75
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
The IUPAC name of 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine (CID 59582206) is 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine.
What is the SMILES notation for 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
The canonical SMILES for 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine is FC(F)=C(F)Oc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(OC(F)=C(F)F)cc4)ccc2n3-c2ccc(OC(F)=C(F)F)cc2)cc1.
What is the InChIKey of 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
The InChIKey is LHYXZUHWGYAHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28F9N3O3/c49-43(50)46(55)61-36-19-11-31(12-20-36)58(29-7-3-1-4-8-29)34-17-25-41-39(27-34)40-28-35(18-26-42(40)60(41)33-15-23-38(24-16-33)63-48(57)45(53)54)59(30-9-5-2-6-10-30)32-13-21-37(22-14-32)62-47(56)44(51)52/h1-28H.
What are the key properties of 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine has a molecular weight of 865.75 g/mol, XLogP of 15.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine is sourced from PubChem (CID 59582206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).