[8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane

C37H28OP2S — CID 154938991

IUPAC[8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane
SMILESO=P(C1=CC=CC=CC1)(c1ccccc1)c1ccc2sc3ccc(P(c4ccccc4)c4ccccc4)cc3c2c1
InChIInChI=1S/C37H28OP2S/c38-40(32-20-12-5-13-21-32,31-18-10-1-2-11-19-31)33-23-25-37-35(27-33)34-26-30(22-24-36(34)41-37)39(28-14-6-3-7-15-28)29-16-8-4-9-17-29/h1-18,20-27H,19H2
InChIKeyPKMXRQZXRDKSRJ-UHFFFAOYSA-N
MW582.65 g/mol
LogP8.53
Rot. Bonds6

About [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane

[8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane (PubChem CID 154938991) has the molecular formula C37H28OP2S and a molecular weight of 582.65 g/mol. Its IUPAC name is [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane
PubChem CID154938991
Molecular FormulaC37H28OP2S
Molecular Weight582.65 g/mol
Exact Mass582.13
IUPAC Name[8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane
SMILESO=P(C1=CC=CC=CC1)(c1ccccc1)c1ccc2sc3ccc(P(c4ccccc4)c4ccccc4)cc3c2c1
InChIInChI=1S/C37H28OP2S/c38-40(32-20-12-5-13-21-32,31-18-10-1-2-11-19-31)33-23-25-37-35(27-33)34-26-30(22-24-36(34)41-37)39(28-14-6-3-7-15-28)29-16-8-4-9-17-29/h1-18,20-27H,19H2
InChIKeyPKMXRQZXRDKSRJ-UHFFFAOYSA-N
XLogP8.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene
CID 142301618
[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
(4-cyclopenta-1,3-dien-1-ylphenyl)-diphenylphosphane
CID 122378027
N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine
CID 137469119
2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene
CID 148794729
[bromo(phenyl)phosphoryl]benzene;dibenzothiophene
CID 174853567
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
CID 174827544
3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene
CID 169086317
3-diphenylphosphorylphenanthrene
CID 170944174
9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole
CID 139538399
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

Frequently Asked Questions

What is the IUPAC name of [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane?
The IUPAC name of [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane (CID 154938991) is [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane.
What is the SMILES notation for [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane?
The canonical SMILES for [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane is O=P(C1=CC=CC=CC1)(c1ccccc1)c1ccc2sc3ccc(P(c4ccccc4)c4ccccc4)cc3c2c1.
What is the InChIKey of [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane?
The InChIKey is PKMXRQZXRDKSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28OP2S/c38-40(32-20-12-5-13-21-32,31-18-10-1-2-11-19-31)33-23-25-37-35(27-33)34-26-30(22-24-36(34)41-37)39(28-14-6-3-7-15-28)29-16-8-4-9-17-29/h1-18,20-27H,19H2.
What are the key properties of [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane?
[8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane has a molecular weight of 582.65 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[cyclohepta-1,3,5-trien-1-yl(phenyl)phosphoryl]dibenzothiophen-2-yl]-diphenylphosphane is sourced from PubChem (CID 154938991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).