N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine

C34H30N2O2P2S2 — CID 4098268

IUPACN,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine
SMILESO=P1(NCCNP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C34H30N2O2P2S2/c37-39(23-31(27-13-5-1-6-14-27)41-32(24-39)28-15-7-2-8-16-28)35-21-22-36-40(38)25-33(29-17-9-3-10-18-29)42-34(26-40)30-19-11-4-12-20-30/h1-20,23-26H,21-22H2,(H,35,37)(H,36,38)
InChIKeyJMLXZCIBKXSNHK-UHFFFAOYSA-N
MW624.71 g/mol
LogP10.21
Rot. Bonds9

About N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine

N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine (PubChem CID 4098268) has the molecular formula C34H30N2O2P2S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine
PubChem CID4098268
Molecular FormulaC34H30N2O2P2S2
Molecular Weight624.71 g/mol
Exact Mass624.12
IUPAC NameN,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine
SMILESO=P1(NCCNP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C34H30N2O2P2S2/c37-39(23-31(27-13-5-1-6-14-27)41-32(24-39)28-15-7-2-8-16-28)35-21-22-36-40(38)25-33(29-17-9-3-10-18-29)42-34(26-40)30-19-11-4-12-20-30/h1-20,23-26H,21-22H2,(H,35,37)(H,36,38)
InChIKeyJMLXZCIBKXSNHK-UHFFFAOYSA-N
XLogP10.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine (CID 4098268) is N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine is O=P1(NCCNP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C(c2ccccc2)SC(c2ccccc2)=C1.
What is the InChIKey of N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine?
The InChIKey is JMLXZCIBKXSNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2P2S2/c37-39(23-31(27-13-5-1-6-14-27)41-32(24-39)28-15-7-2-8-16-28)35-21-22-36-40(38)25-33(29-17-9-3-10-18-29)42-34(26-40)30-19-11-4-12-20-30/h1-20,23-26H,21-22H2,(H,35,37)(H,36,38).
What are the key properties of N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine?
N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine has a molecular weight of 624.71 g/mol, XLogP of 10.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-oxo-2,6-diphenyl-1,4λ5-thiaphosphinin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 4098268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).