[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C49H32F3N3O3S2 — CID 162473489

IUPAC[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3cc(N(c4ccccc4)c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3c2c1)C(F)(F)F
InChIInChI=1S/C49H32F3N3O3S2/c50-49(51,52)60(56,57)58-38-31-41-39-29-28-37(30-46(39)59-48(41)45(32-38)53(33-16-5-1-6-17-33)34-18-7-2-8-19-34)54(35-20-9-3-10-21-35)43-26-15-27-44-47(43)40-24-13-14-25-42(40)55(44)36-22-11-4-12-23-36/h1-32H
InChIKeyCSJOUYCUUURLPC-UHFFFAOYSA-N
MW831.94 g/mol
LogP14.32
Rot. Bonds9

About [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 162473489) has the molecular formula C49H32F3N3O3S2 and a molecular weight of 831.94 g/mol. Its IUPAC name is [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID162473489
Molecular FormulaC49H32F3N3O3S2
Molecular Weight831.94 g/mol
Exact Mass831.18
IUPAC Name[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3cc(N(c4ccccc4)c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3c2c1)C(F)(F)F
InChIInChI=1S/C49H32F3N3O3S2/c50-49(51,52)60(56,57)58-38-31-41-39-29-28-37(30-46(39)59-48(41)45(32-38)53(33-16-5-1-6-17-33)34-18-7-2-8-19-34)54(35-20-9-3-10-21-35)43-26-15-27-44-47(43)40-24-13-14-25-42(40)55(44)36-22-11-4-12-23-36/h1-32H
InChIKeyCSJOUYCUUURLPC-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'}

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Related Compounds

[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate
CID 162473564
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 162473504
N-dibenzothiophen-3-yl-9-phenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-4-amine
CID 177077852
[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634230
[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311679
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157306583
[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634233
[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate
CID 162473604
[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 159227011

Frequently Asked Questions

What is the IUPAC name of [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 162473489) is [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3cc(N(c4ccccc4)c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is CSJOUYCUUURLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32F3N3O3S2/c50-49(51,52)60(56,57)58-38-31-41-39-29-28-37(30-46(39)59-48(41)45(32-38)53(33-16-5-1-6-17-33)34-18-7-2-8-19-34)54(35-20-9-3-10-21-35)43-26-15-27-44-47(43)40-24-13-14-25-42(40)55(44)36-22-11-4-12-23-36/h1-32H.
What are the key properties of [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-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 [4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).