[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate

C41H27F3N2O3S2 — CID 162473604

IUPAC[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3c4ccccc4cc(N(c4ccccc4)c4ccccc4)c3c2c1)C(F)(F)F
InChIInChI=1S/C41H27F3N2O3S2/c42-41(43,44)51(47,48)49-33-26-35-38-36(45(29-16-5-1-6-17-29)30-18-7-2-8-19-30)25-28-15-13-14-24-34(28)40(38)50-39(35)37(27-33)46(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-27H
InChIKeyZCTQSDVGRILESB-UHFFFAOYSA-N
MW716.81 g/mol
LogP12.38
Rot. Bonds8

About [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate

[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate (PubChem CID 162473604) has the molecular formula C41H27F3N2O3S2 and a molecular weight of 716.81 g/mol. Its IUPAC name is [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate
PubChem CID162473604
Molecular FormulaC41H27F3N2O3S2
Molecular Weight716.81 g/mol
Exact Mass716.14
IUPAC Name[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3c4ccccc4cc(N(c4ccccc4)c4ccccc4)c3c2c1)C(F)(F)F
InChIInChI=1S/C41H27F3N2O3S2/c42-41(43,44)51(47,48)49-33-26-35-38-36(45(29-16-5-1-6-17-29)30-18-7-2-8-19-30)25-28-15-13-14-24-34(28)40(38)50-39(35)37(27-33)46(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-27H
InChIKeyZCTQSDVGRILESB-UHFFFAOYSA-N
XLogP12.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 512.38
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

[3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate
CID 162473617
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
10-N,14-N-dinaphthalen-2-yl-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 90263885
[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634233
[4-(N-dibenzofuran-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311659
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
[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
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 162473504
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159461814
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647

Frequently Asked Questions

What is the IUPAC name of [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate?
The IUPAC name of [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate (CID 162473604) is [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3c4ccccc4cc(N(c4ccccc4)c4ccccc4)c3c2c1)C(F)(F)F.
What is the InChIKey of [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate?
The InChIKey is ZCTQSDVGRILESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27F3N2O3S2/c42-41(43,44)51(47,48)49-33-26-35-38-36(45(29-16-5-1-6-17-29)30-18-7-2-8-19-30)25-28-15-13-14-24-34(28)40(38)50-39(35)37(27-33)46(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-27H.
What are the key properties of [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate?
[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate has a molecular weight of 716.81 g/mol, XLogP of 12.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).