[8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene

C59H47F3N2O3S3 — CID 142310279

IUPAC[8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene
SMILESCC.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4c(sc3c2)C=CCC4)c2sc3ccc(N(C4=CC=CCC4)c4cccc5ccccc45)cc3c2c1)C(F)(F)F.c1ccc2ccccc2c1
InChIInChI=1S/C47H33F3N2O3S3.C10H8.C2H6/c48-47(49,50)58(53,54)55-35-28-40-39-26-33(51(31-14-3-1-4-15-31)41-20-11-13-30-12-7-8-18-36(30)41)23-25-44(39)57-46(40)42(29-35)52(32-16-5-2-6-17-32)34-22-24-38-37-19-9-10-21-43(37)56-45(38)27-34;1-2-6-10-8-4-3-7-9(10)5-1;1-2/h1-3,5-8,10-14,16-18,20-29H,4,9,15,19H2;1-8H;1-2H3
InChIKeyGCINSWGHWFEUOD-UHFFFAOYSA-N
MW985.23 g/mol
LogP18.32
Rot. Bonds8

About [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene

[8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene (PubChem CID 142310279) has the molecular formula C59H47F3N2O3S3 and a molecular weight of 985.23 g/mol. Its IUPAC name is [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene.

Molecular Properties

Compound Name[8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene
PubChem CID142310279
Molecular FormulaC59H47F3N2O3S3
Molecular Weight985.23 g/mol
Exact Mass984.27
IUPAC Name[8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene
SMILESCC.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4c(sc3c2)C=CCC4)c2sc3ccc(N(C4=CC=CCC4)c4cccc5ccccc45)cc3c2c1)C(F)(F)F.c1ccc2ccccc2c1
InChIInChI=1S/C47H33F3N2O3S3.C10H8.C2H6/c48-47(49,50)58(53,54)55-35-28-40-39-26-33(51(31-14-3-1-4-15-31)41-20-11-13-30-12-7-8-18-36(30)41)23-25-44(39)57-46(40)42(29-35)52(32-16-5-2-6-17-32)34-22-24-38-37-19-9-10-21-43(37)56-45(38)27-34;1-2-6-10-8-4-3-7-9(10)5-1;1-2/h1-3,5-8,10-14,16-18,20-29H,4,9,15,19H2;1-8H;1-2H3
InChIKeyGCINSWGHWFEUOD-UHFFFAOYSA-N
XLogP18.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.23
LogP ≤ 518.32
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 [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene?
The IUPAC name of [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene (CID 142310279) is [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene.
What is the SMILES notation for [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene?
The canonical SMILES for [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene is CC.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4c(sc3c2)C=CCC4)c2sc3ccc(N(C4=CC=CCC4)c4cccc5ccccc45)cc3c2c1)C(F)(F)F.c1ccc2ccccc2c1.
What is the InChIKey of [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene?
The InChIKey is GCINSWGHWFEUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33F3N2O3S3.C10H8.C2H6/c48-47(49,50)58(53,54)55-35-28-40-39-26-33(51(31-14-3-1-4-15-31)41-20-11-13-30-12-7-8-18-36(30)41)23-25-44(39)57-46(40)42(29-35)52(32-16-5-2-6-17-32)34-22-24-38-37-19-9-10-21-43(37)56-45(38)27-34;1-2-6-10-8-4-3-7-9(10)5-1;1-2/h1-3,5-8,10-14,16-18,20-29H,4,9,15,19H2;1-8H;1-2H3.
What are the key properties of [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene?
[8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene has a molecular weight of 985.23 g/mol, XLogP of 18.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[cyclohexa-1,3-dien-1-yl(naphthalen-1-yl)amino]-4-[N-(8,9-dihydrodibenzothiophen-3-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate;ethane;naphthalene is sourced from PubChem (CID 142310279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).