[5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

C39H63N9O7P4S3 — CID 5103215

IUPAC[5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C)c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C
InChIInChI=1S/C39H63N9O7P4S3/c1-40-31-34(57(60,43-4-16-50-17-5-43)44-6-18-51-19-7-44)28-37(40)56(49,38-29-35(32-41(38)2)58(61,45-8-20-52-21-9-45)46-10-22-53-23-11-46)39-30-36(33-42(39)3)59(62,47-12-24-54-25-13-47)48-14-26-55-27-15-48/h28-33H,4-27H2,1-3H3
InChIKeyJMMTXGOVLTZOOW-UHFFFAOYSA-N
MW990.09 g/mol
LogP0.14
Rot. Bonds12

About [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

[5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 5103215) has the molecular formula C39H63N9O7P4S3 and a molecular weight of 990.09 g/mol. Its IUPAC name is [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
PubChem CID5103215
Molecular FormulaC39H63N9O7P4S3
Molecular Weight990.09 g/mol
Exact Mass989.30
IUPAC Name[5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C)c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C
InChIInChI=1S/C39H63N9O7P4S3/c1-40-31-34(57(60,43-4-16-50-17-5-43)44-6-18-51-19-7-44)28-37(40)56(49,38-29-35(32-41(38)2)58(61,45-8-20-52-21-9-45)46-10-22-53-23-11-46)39-30-36(33-42(39)3)59(62,47-12-24-54-25-13-47)48-14-26-55-27-15-48/h28-33H,4-27H2,1-3H3
InChIKeyJMMTXGOVLTZOOW-UHFFFAOYSA-N
XLogP0.14
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.09
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 5103215) is [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C)c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C.
What is the InChIKey of [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is JMMTXGOVLTZOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N9O7P4S3/c1-40-31-34(57(60,43-4-16-50-17-5-43)44-6-18-51-19-7-44)28-37(40)56(49,38-29-35(32-41(38)2)58(61,45-8-20-52-21-9-45)46-10-22-53-23-11-46)39-30-36(33-42(39)3)59(62,47-12-24-54-25-13-47)48-14-26-55-27-15-48/h28-33H,4-27H2,1-3H3.
What are the key properties of [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
[5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 990.09 g/mol, XLogP of 0.14, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)phosphoryl-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 5103215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).