[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate

C37H23F3N2O4S — CID 162473625

IUPAC[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-n2c3ccccc3c3ccccc32)c2c1oc1cccc(N(c3ccccc3)c3ccccc3)c12)C(F)(F)F
InChIInChI=1S/C37H23F3N2O4S/c38-37(39,40)47(43,44)46-33-23-22-31(42-28-18-9-7-16-26(28)27-17-8-10-19-29(27)42)35-34-30(20-11-21-32(34)45-36(33)35)41(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-23H
InChIKeyCKPLUQPSBXRXBJ-UHFFFAOYSA-N
MW648.66 g/mol
LogP10.38
Rot. Bonds6

About [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate

[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate (PubChem CID 162473625) has the molecular formula C37H23F3N2O4S and a molecular weight of 648.66 g/mol. Its IUPAC name is [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
PubChem CID162473625
Molecular FormulaC37H23F3N2O4S
Molecular Weight648.66 g/mol
Exact Mass648.13
IUPAC Name[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-n2c3ccccc3c3ccccc32)c2c1oc1cccc(N(c3ccccc3)c3ccccc3)c12)C(F)(F)F
InChIInChI=1S/C37H23F3N2O4S/c38-37(39,40)47(43,44)46-33-23-22-31(42-28-18-9-7-16-26(28)27-17-8-10-19-29(27)42)35-34-30(20-11-21-32(34)45-36(33)35)41(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-23H
InChIKeyCKPLUQPSBXRXBJ-UHFFFAOYSA-N
XLogP10.38
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[1-carbazol-9-yl-7-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
CID 162473535
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 162473504
[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate
CID 162473564
4-(9-phenylcarbazol-3-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine;4-(9-phenylcarbazol-3-yl)dibenzofuran-1-ol;[4-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl] trifluoromethanesulfonate;1-phenyl-4-[(4-phenylphenyl)methyl]benzene
CID 165108608
[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 159227011
2-carbazol-9-yl-N,N-diphenylaniline
CID 66650204
[8-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311612
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634297
4-(2-carbazol-9-ylphenyl)-N,N-bis(4-dibenzofuran-1-ylphenyl)dibenzofuran-1-amine
CID 176609769
N-naphtho[1,2-b][1]benzofuran-7-yl-N,9-diphenylcarbazol-2-amine
CID 171738403
4-carbazol-9-yl-N,N-bis(4-dibenzofuran-4-ylphenyl)naphthalen-1-amine
CID 58510780

Frequently Asked Questions

What is the IUPAC name of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate (CID 162473625) is [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-n2c3ccccc3c3ccccc32)c2c1oc1cccc(N(c3ccccc3)c3ccccc3)c12)C(F)(F)F.
What is the InChIKey of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate?
The InChIKey is CKPLUQPSBXRXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23F3N2O4S/c38-37(39,40)47(43,44)46-33-23-22-31(42-28-18-9-7-16-26(28)27-17-8-10-19-29(27)42)35-34-30(20-11-21-32(34)45-36(33)35)41(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-23H.
What are the key properties of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate?
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate has a molecular weight of 648.66 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).