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

C46H29F6N3O2 — CID 59582226

IUPAC3-N,6-N,9-triphenyl-3-N,6-N-bis[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-c2ccccc2)cc1
InChIInChI=1S/C46H29F6N3O2/c47-43(48)45(51)56-37-22-16-33(17-23-37)53(30-10-4-1-5-11-30)35-20-26-41-39(28-35)40-29-36(21-27-42(40)55(41)32-14-8-3-9-15-32)54(31-12-6-2-7-13-31)34-18-24-38(25-19-34)57-46(52)44(49)50/h1-29H
InChIKeyNRQOHEDPDYTTSM-UHFFFAOYSA-N
MW769.75 g/mol
LogP14.55
Rot. Bonds11

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

3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine (PubChem CID 59582226) has the molecular formula C46H29F6N3O2 and a molecular weight of 769.75 g/mol. Its IUPAC name is 3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine
PubChem CID59582226
Molecular FormulaC46H29F6N3O2
Molecular Weight769.75 g/mol
Exact Mass769.22
IUPAC Name3-N,6-N,9-triphenyl-3-N,6-N-bis[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-c2ccccc2)cc1
InChIInChI=1S/C46H29F6N3O2/c47-43(48)45(51)56-37-22-16-33(17-23-37)53(30-10-4-1-5-11-30)35-20-26-41-39(28-35)40-29-36(21-27-42(40)55(41)32-14-8-3-9-15-32)54(31-12-6-2-7-13-31)34-18-24-38(25-19-34)57-46(52)44(49)50/h1-29H
InChIKeyNRQOHEDPDYTTSM-UHFFFAOYSA-N
XLogP14.55
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.75
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
The IUPAC name of 3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine (CID 59582226) is 3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine.
What is the SMILES notation for 3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
The canonical SMILES for 3-N,6-N,9-triphenyl-3-N,6-N-bis[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-c2ccccc2)cc1.
What is the InChIKey of 3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
The InChIKey is NRQOHEDPDYTTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29F6N3O2/c47-43(48)45(51)56-37-22-16-33(17-23-37)53(30-10-4-1-5-11-30)35-20-26-41-39(28-35)40-29-36(21-27-42(40)55(41)32-14-8-3-9-15-32)54(31-12-6-2-7-13-31)34-18-24-38(25-19-34)57-46(52)44(49)50/h1-29H.
What are the key properties of 3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine?
3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine has a molecular weight of 769.75 g/mol, XLogP of 14.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine is sourced from PubChem (CID 59582226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).