2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene

C36H28O2P2S — CID 142301618

IUPAC2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene
SMILESO=P(C1=CC=CCC1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1
InChIInChI=1S/C36H28O2P2S/c37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-11,13-19,21-26H,12,20H2
InChIKeyGRADGEXHAXSWJB-UHFFFAOYSA-N
MW586.63 g/mol
LogP8.24
Rot. Bonds6

About 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene

2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene (PubChem CID 142301618) has the molecular formula C36H28O2P2S and a molecular weight of 586.63 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene
PubChem CID142301618
Molecular FormulaC36H28O2P2S
Molecular Weight586.63 g/mol
Exact Mass586.13
IUPAC Name2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene
SMILESO=P(C1=CC=CCC1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1
InChIInChI=1S/C36H28O2P2S/c37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-11,13-19,21-26H,12,20H2
InChIKeyGRADGEXHAXSWJB-UHFFFAOYSA-N
XLogP8.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane
CID 154938991
2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene
CID 148794729
[2-(2-diphenylphosphanylphenoxy)phenyl]-[4-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-phenylphosphane
CID 154979645
4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline
CID 156560742
3-diphenylphosphorylphenanthrene
CID 170944174
3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene
CID 169086317
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene
CID 129266980
3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole
CID 145178902
2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene
CID 163943739
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
CID 154955078
diphenylphosphorylbenzene;terbium
CID 86595283

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene (CID 142301618) is 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene is O=P(C1=CC=CCC1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene?
The InChIKey is GRADGEXHAXSWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O2P2S/c37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-11,13-19,21-26H,12,20H2.
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene?
2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene has a molecular weight of 586.63 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene is sourced from PubChem (CID 142301618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).