[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene

C45H42O6P2S2 — CID 177417692

IUPAC[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene
SMILESO=P(/C=C(/CCCCC/C(=C/P(=O)(Oc1ccccc1)Oc1ccccc1)Sc1ccccc1)Sc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C45H42O6P2S2/c46-52(48-38-22-8-1-9-23-38,49-39-24-10-2-11-25-39)36-44(54-42-30-16-5-17-31-42)34-20-7-21-35-45(55-43-32-18-6-19-33-43)37-53(47,50-40-26-12-3-13-27-40)51-41-28-14-4-15-29-41/h1-6,8-19,22-33,36-37H,7,20-21,34-35H2/b44-36-,45-37-
InChIKeyDAWGMZCCKGSEET-TYYFHXRKSA-N
MW804.91 g/mol
LogP14.91
Rot. Bonds20

About [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene

[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene (PubChem CID 177417692) has the molecular formula C45H42O6P2S2 and a molecular weight of 804.91 g/mol. Its IUPAC name is [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene.

Molecular Properties

Compound Name[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene
PubChem CID177417692
Molecular FormulaC45H42O6P2S2
Molecular Weight804.91 g/mol
Exact Mass804.19
IUPAC Name[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene
SMILESO=P(/C=C(/CCCCC/C(=C/P(=O)(Oc1ccccc1)Oc1ccccc1)Sc1ccccc1)Sc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C45H42O6P2S2/c46-52(48-38-22-8-1-9-23-38,49-39-24-10-2-11-25-39)36-44(54-42-30-16-5-17-31-42)34-20-7-21-35-45(55-43-32-18-6-19-33-43)37-53(47,50-40-26-12-3-13-27-40)51-41-28-14-4-15-29-41/h1-6,8-19,22-33,36-37H,7,20-21,34-35H2/b44-36-,45-37-
InChIKeyDAWGMZCCKGSEET-TYYFHXRKSA-N
XLogP14.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene?
The IUPAC name of [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene (CID 177417692) is [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene.
What is the SMILES notation for [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene?
The canonical SMILES for [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene is O=P(/C=C(/CCCCC/C(=C/P(=O)(Oc1ccccc1)Oc1ccccc1)Sc1ccccc1)Sc1ccccc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene?
The InChIKey is DAWGMZCCKGSEET-TYYFHXRKSA-N. The full InChI is InChI=1S/C45H42O6P2S2/c46-52(48-38-22-8-1-9-23-38,49-39-24-10-2-11-25-39)36-44(54-42-30-16-5-17-31-42)34-20-7-21-35-45(55-43-32-18-6-19-33-43)37-53(47,50-40-26-12-3-13-27-40)51-41-28-14-4-15-29-41/h1-6,8-19,22-33,36-37H,7,20-21,34-35H2/b44-36-,45-37-.
What are the key properties of [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene?
[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene has a molecular weight of 804.91 g/mol, XLogP of 14.91, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene is sourced from PubChem (CID 177417692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).