[3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane

C40H30P2S2 — CID 135012816

IUPAC[3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane
SMILESC1=CC2SC(P(c3ccccc3)c3ccccc3)=C(c3c(P(c4ccccc4)c4ccccc4)sc4ccccc34)C2C=C1
InChIInChI=1S/C40H30P2S2/c1-5-17-29(18-6-1)41(30-19-7-2-8-20-30)39-37(33-25-13-15-27-35(33)43-39)38-34-26-14-16-28-36(34)44-40(38)42(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28,33,35H
InChIKeyXELDSYZSNYQWCN-UHFFFAOYSA-N
MW636.76 g/mol
LogP9.32
Rot. Bonds7

About [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane

[3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane (PubChem CID 135012816) has the molecular formula C40H30P2S2 and a molecular weight of 636.76 g/mol. Its IUPAC name is [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane
PubChem CID135012816
Molecular FormulaC40H30P2S2
Molecular Weight636.76 g/mol
Exact Mass636.13
IUPAC Name[3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane
SMILESC1=CC2SC(P(c3ccccc3)c3ccccc3)=C(c3c(P(c4ccccc4)c4ccccc4)sc4ccccc34)C2C=C1
InChIInChI=1S/C40H30P2S2/c1-5-17-29(18-6-1)41(30-19-7-2-8-20-30)39-37(33-25-13-15-27-35(33)43-39)38-34-26-14-16-28-36(34)44-40(38)42(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28,33,35H
InChIKeyXELDSYZSNYQWCN-UHFFFAOYSA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-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

2,10,12,14-tetrathiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,16,18-heptaene
CID 71119700
3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol
CID 101439784
18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130222136
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
2-[3-[3-(5a,9a-dihydrodibenzothiophen-2-yl)phenyl]phenyl]dibenzothiophene
CID 163579356
2-(3-phenylphenyl)-4-[3-[2-[2-[2-(3-phenylphenyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(3-phenylphenyl)-4-[2-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(3-phenylphenyl)-4-[2-[2-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(3-phenylphenyl)-4-[2-[2-[2-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 157149809
N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
CID 146631037
3-(5a,9a-dihydrodibenzothiophen-2-yl)-9-dibenzothiophen-3-ylcarbazole
CID 144650069
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 11170887
2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene
CID 174292368
3-[9-[2-(5a,9a-dihydrodibenzothiophen-4-yl)benzimidazol-1-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 145202852
9-[9-(4a,9b-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole
CID 170278100

Frequently Asked Questions

What is the IUPAC name of [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane?
The IUPAC name of [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane (CID 135012816) is [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane.
What is the SMILES notation for [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane?
The canonical SMILES for [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane is C1=CC2SC(P(c3ccccc3)c3ccccc3)=C(c3c(P(c4ccccc4)c4ccccc4)sc4ccccc34)C2C=C1.
What is the InChIKey of [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane?
The InChIKey is XELDSYZSNYQWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30P2S2/c1-5-17-29(18-6-1)41(30-19-7-2-8-20-30)39-37(33-25-13-15-27-35(33)43-39)38-34-26-14-16-28-36(34)44-40(38)42(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28,33,35H.
What are the key properties of [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane?
[3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane has a molecular weight of 636.76 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-diphenylphosphanyl-3a,7a-dihydro-1-benzothiophen-3-yl)-1-benzothiophen-2-yl]-diphenylphosphane is sourced from PubChem (CID 135012816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).