(NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine

C34H26N8O4P2 — CID 143992476

IUPAC(NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine
SMILES[H]/N=C1C(=N/O)\N(c2ccccc2)P(=O)(c2ccc(P3(=O)N(c4ccccc4)c4nonc4N3c3ccccc3)cc2)N\1c1ccccc1
InChIInChI=1S/C34H26N8O4P2/c35-31-32(36-43)40(26-15-7-2-8-16-26)47(44,39(31)25-13-5-1-6-14-25)29-21-23-30(24-22-29)48(45)41(27-17-9-3-10-18-27)33-34(38-46-37-33)42(48)28-19-11-4-12-20-28/h1-24,35,43H/b35-31+,36-32+
InChIKeyPOBWSIXBUGPQGV-QUTRQNJUSA-N
MW672.58 g/mol
LogP7.49
Rot. Bonds6

About (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine

(NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine (PubChem CID 143992476) has the molecular formula C34H26N8O4P2 and a molecular weight of 672.58 g/mol. Its IUPAC name is (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine
PubChem CID143992476
Molecular FormulaC34H26N8O4P2
Molecular Weight672.58 g/mol
Exact Mass672.16
IUPAC Name(NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine
SMILES[H]/N=C1C(=N/O)\N(c2ccccc2)P(=O)(c2ccc(P3(=O)N(c4ccccc4)c4nonc4N3c3ccccc3)cc2)N\1c1ccccc1
InChIInChI=1S/C34H26N8O4P2/c35-31-32(36-43)40(26-15-7-2-8-16-26)47(44,39(31)25-13-5-1-6-14-25)29-21-23-30(24-22-29)48(45)41(27-17-9-3-10-18-27)33-34(38-46-37-33)42(48)28-19-11-4-12-20-28/h1-24,35,43H/b35-31+,36-32+
InChIKeyPOBWSIXBUGPQGV-QUTRQNJUSA-N
XLogP7.49
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.58
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine (CID 143992476) is (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine is [H]/N=C1C(=N/O)\N(c2ccccc2)P(=O)(c2ccc(P3(=O)N(c4ccccc4)c4nonc4N3c3ccccc3)cc2)N\1c1ccccc1.
What is the InChIKey of (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine?
The InChIKey is POBWSIXBUGPQGV-QUTRQNJUSA-N. The full InChI is InChI=1S/C34H26N8O4P2/c35-31-32(36-43)40(26-15-7-2-8-16-26)47(44,39(31)25-13-5-1-6-14-25)29-21-23-30(24-22-29)48(45)41(27-17-9-3-10-18-27)33-34(38-46-37-33)42(48)28-19-11-4-12-20-28/h1-24,35,43H/b35-31+,36-32+.
What are the key properties of (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine?
(NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine has a molecular weight of 672.58 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-imino-2-oxo-2-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 143992476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).