(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane

C28H44N6O4P2S — CID 4247067

IUPAC(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane
SMILESCc1ccccc1N=P(c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C28H44N6O4P2S/c1-25-5-3-4-6-27(25)29-39(31-7-15-35-16-8-31,32-9-17-36-18-10-32)28-23-26(24-30(28)2)40(41,33-11-19-37-20-12-33)34-13-21-38-22-14-34/h3-6,23-24H,7-22H2,1-2H3
InChIKeyPOCBZFRWXNFASO-UHFFFAOYSA-N
MW622.71 g/mol
LogP2.59
Rot. Bonds7

About (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane

(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane (PubChem CID 4247067) has the molecular formula C28H44N6O4P2S and a molecular weight of 622.71 g/mol. Its IUPAC name is (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane.

Molecular Properties

Compound Name(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane
PubChem CID4247067
Molecular FormulaC28H44N6O4P2S
Molecular Weight622.71 g/mol
Exact Mass622.26
IUPAC Name(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane
SMILESCc1ccccc1N=P(c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C28H44N6O4P2S/c1-25-5-3-4-6-27(25)29-39(31-7-15-35-16-8-31,32-9-17-36-18-10-32)28-23-26(24-30(28)2)40(41,33-11-19-37-20-12-33)34-13-21-38-22-14-34/h3-6,23-24H,7-22H2,1-2H3
InChIKeyPOCBZFRWXNFASO-UHFFFAOYSA-N
XLogP2.59
TPSA67.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane?
The IUPAC name of (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane (CID 4247067) is (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane.
What is the SMILES notation for (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane?
The canonical SMILES for (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane is Cc1ccccc1N=P(c1cc(P(=S)(N2CCOCC2)N2CCOCC2)cn1C)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane?
The InChIKey is POCBZFRWXNFASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O4P2S/c1-25-5-3-4-6-27(25)29-39(31-7-15-35-16-8-31,32-9-17-36-18-10-32)28-23-26(24-30(28)2)40(41,33-11-19-37-20-12-33)34-13-21-38-22-14-34/h3-6,23-24H,7-22H2,1-2H3.
What are the key properties of (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane?
(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane has a molecular weight of 622.71 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-(2-methylphenyl)imino-dimorpholin-4-yl-λ5-phosphane is sourced from PubChem (CID 4247067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).