[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate

C49H32F3N3O3S2 — CID 162473564

IUPAC[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2)c2ccccc2)c2c1sc1cc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/C49H32F3N3O3S2/c50-49(51,52)60(56,57)58-45-30-29-44(54(34-17-7-2-8-18-34)35-19-9-3-10-20-35)47-40-27-25-38(32-46(40)59-48(45)47)53(33-15-5-1-6-16-33)37-26-28-43-41(31-37)39-23-13-14-24-42(39)55(43)36-21-11-4-12-22-36/h1-32H
InChIKeyPDDYTRWMIHBEOC-UHFFFAOYSA-N
MW831.94 g/mol
LogP14.32
Rot. Bonds9

About [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate

[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate (PubChem CID 162473564) has the molecular formula C49H32F3N3O3S2 and a molecular weight of 831.94 g/mol. Its IUPAC name is [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate
PubChem CID162473564
Molecular FormulaC49H32F3N3O3S2
Molecular Weight831.94 g/mol
Exact Mass831.18
IUPAC Name[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2)c2ccccc2)c2c1sc1cc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/C49H32F3N3O3S2/c50-49(51,52)60(56,57)58-45-30-29-44(54(34-17-7-2-8-18-34)35-19-9-3-10-20-35)47-40-27-25-38(32-46(40)59-48(45)47)53(33-15-5-1-6-16-33)37-26-28-43-41(31-37)39-23-13-14-24-42(39)55(43)36-21-11-4-12-22-36/h1-32H
InChIKeyPDDYTRWMIHBEOC-UHFFFAOYSA-N
XLogP14.32
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.94
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
N-(9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)-N,9-diphenylcarbazol-3-amine
CID 162475527
N,5-diphenyl-N-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 89448189
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 159227011
4-N-(2-fluorophenyl)-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 59844234
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
[1-carbazol-9-yl-7-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
CID 162473535
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
CID 162473625
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 162473504
4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine
CID 118122688

Frequently Asked Questions

What is the IUPAC name of [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate (CID 162473564) is [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N(c2ccccc2)c2ccccc2)c2c1sc1cc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc12)C(F)(F)F.
What is the InChIKey of [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate?
The InChIKey is PDDYTRWMIHBEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32F3N3O3S2/c50-49(51,52)60(56,57)58-45-30-29-44(54(34-17-7-2-8-18-34)35-19-9-3-10-20-35)47-40-27-25-38(32-46(40)59-48(45)47)53(33-15-5-1-6-16-33)37-26-28-43-41(31-37)39-23-13-14-24-42(39)55(43)36-21-11-4-12-22-36/h1-32H.
What are the key properties of [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate?
[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate has a molecular weight of 831.94 g/mol, XLogP of 14.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).