2,6-bis(N-phenylanilino)thioxanthen-9-one

C37H26N2OS — CID 135226634

IUPAC2,6-bis(N-phenylanilino)thioxanthen-9-one
SMILESO=c1c2ccc(N(c3ccccc3)c3ccccc3)cc2sc2ccc(N(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C37H26N2OS/c40-37-33-23-21-32(39(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(33)41-35-24-22-31(25-34(35)37)38(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-26H
InChIKeyRRNHGTUBJCJHMW-UHFFFAOYSA-N
MW546.70 g/mol
LogP10.35
Rot. Bonds6

About 2,6-bis(N-phenylanilino)thioxanthen-9-one

2,6-bis(N-phenylanilino)thioxanthen-9-one (PubChem CID 135226634) has the molecular formula C37H26N2OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 2,6-bis(N-phenylanilino)thioxanthen-9-one.

Molecular Properties

Compound Name2,6-bis(N-phenylanilino)thioxanthen-9-one
PubChem CID135226634
Molecular FormulaC37H26N2OS
Molecular Weight546.70 g/mol
Exact Mass546.18
IUPAC Name2,6-bis(N-phenylanilino)thioxanthen-9-one
SMILESO=c1c2ccc(N(c3ccccc3)c3ccccc3)cc2sc2ccc(N(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C37H26N2OS/c40-37-33-23-21-32(39(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(33)41-35-24-22-31(25-34(35)37)38(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-26H
InChIKeyRRNHGTUBJCJHMW-UHFFFAOYSA-N
XLogP10.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione
CID 160958944
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine
CID 130303970
6-N,6-N,20-N,20-N-tetraphenyl-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18(23),19,21-undecaene-6,20-diamine
CID 163713903
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(N-phenylanilino)thioxanthen-9-one?
The IUPAC name of 2,6-bis(N-phenylanilino)thioxanthen-9-one (CID 135226634) is 2,6-bis(N-phenylanilino)thioxanthen-9-one.
What is the SMILES notation for 2,6-bis(N-phenylanilino)thioxanthen-9-one?
The canonical SMILES for 2,6-bis(N-phenylanilino)thioxanthen-9-one is O=c1c2ccc(N(c3ccccc3)c3ccccc3)cc2sc2ccc(N(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 2,6-bis(N-phenylanilino)thioxanthen-9-one?
The InChIKey is RRNHGTUBJCJHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2OS/c40-37-33-23-21-32(39(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(33)41-35-24-22-31(25-34(35)37)38(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-26H.
What are the key properties of 2,6-bis(N-phenylanilino)thioxanthen-9-one?
2,6-bis(N-phenylanilino)thioxanthen-9-one has a molecular weight of 546.70 g/mol, XLogP of 10.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(N-phenylanilino)thioxanthen-9-one is sourced from PubChem (CID 135226634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).