3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]

C44H30O2P2S2Si — CID 88535735

IUPAC3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)[Si]1(c3cc(P(=O)(c4ccccc4)c4ccccc4)ccc3-2)c2ccsc2-c2sccc21
InChIInChI=1S/C44H30O2P2S2Si/c45-47(31-13-5-1-6-14-31,32-15-7-2-8-16-32)35-21-23-37-38-24-22-36(48(46,33-17-9-3-10-18-33)34-19-11-4-12-20-34)30-42(38)51(41(37)29-35)39-25-27-49-43(39)44-40(51)26-28-50-44/h1-30H
InChIKeyNRNZHSXYSPZFIQ-UHFFFAOYSA-N
MW744.89 g/mol
LogP6.43
Rot. Bonds6

About 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]

3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole] (PubChem CID 88535735) has the molecular formula C44H30O2P2S2Si and a molecular weight of 744.89 g/mol. Its IUPAC name is 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole].

Molecular Properties

Compound Name3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]
PubChem CID88535735
Molecular FormulaC44H30O2P2S2Si
Molecular Weight744.89 g/mol
Exact Mass744.09
IUPAC Name3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)[Si]1(c3cc(P(=O)(c4ccccc4)c4ccccc4)ccc3-2)c2ccsc2-c2sccc21
InChIInChI=1S/C44H30O2P2S2Si/c45-47(31-13-5-1-6-14-31,32-15-7-2-8-16-32)35-21-23-37-38-24-22-36(48(46,33-17-9-3-10-18-33)34-19-11-4-12-20-34)30-42(38)51(41(37)29-35)39-25-27-49-43(39)44-40(51)26-28-50-44/h1-30H
InChIKeyNRNZHSXYSPZFIQ-UHFFFAOYSA-N
XLogP6.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]?
The IUPAC name of 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole] (CID 88535735) is 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole].
What is the SMILES notation for 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]?
The canonical SMILES for 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole] is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)[Si]1(c3cc(P(=O)(c4ccccc4)c4ccccc4)ccc3-2)c2ccsc2-c2sccc21.
What is the InChIKey of 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]?
The InChIKey is NRNZHSXYSPZFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2P2S2Si/c45-47(31-13-5-1-6-14-31,32-15-7-2-8-16-32)35-21-23-37-38-24-22-36(48(46,33-17-9-3-10-18-33)34-19-11-4-12-20-34)30-42(38)51(41(37)29-35)39-25-27-49-43(39)44-40(51)26-28-50-44/h1-30H.
What are the key properties of 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole]?
3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole] has a molecular weight of 744.89 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',7'-bis(diphenylphosphoryl)spiro[3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 88535735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).