1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione

C36H35N3O8P2 — CID 59565892

IUPAC1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C36H35N3O8P2/c1-2-22-45-23-19-37-34(40)38(20-24-48(43)32-17-9-5-13-28(32)26-11-3-7-15-30(26)46-48)36(42)39(35(37)41)21-25-49(44)33-18-10-6-14-29(33)27-12-4-8-16-31(27)47-49/h3-18H,2,19-25H2,1H3
InChIKeyFJOLRRCQBQLKLM-UHFFFAOYSA-N
MW699.64 g/mol
LogP4.92
Rot. Bonds11

About 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59565892) has the molecular formula C36H35N3O8P2 and a molecular weight of 699.64 g/mol. Its IUPAC name is 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID59565892
Molecular FormulaC36H35N3O8P2
Molecular Weight699.64 g/mol
Exact Mass699.19
IUPAC Name1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C36H35N3O8P2/c1-2-22-45-23-19-37-34(40)38(20-24-48(43)32-17-9-5-13-28(32)26-11-3-7-15-30(26)46-48)36(42)39(35(37)41)21-25-49(44)33-18-10-6-14-29(33)27-12-4-8-16-31(27)47-49/h3-18H,2,19-25H2,1H3
InChIKeyFJOLRRCQBQLKLM-UHFFFAOYSA-N
XLogP4.92
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 59565892) is 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione is CCCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O.
What is the InChIKey of 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is FJOLRRCQBQLKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O8P2/c1-2-22-45-23-19-37-34(40)38(20-24-48(43)32-17-9-5-13-28(32)26-11-3-7-15-30(26)46-48)36(42)39(35(37)41)21-25-49(44)33-18-10-6-14-29(33)27-12-4-8-16-31(27)47-49/h3-18H,2,19-25H2,1H3.
What are the key properties of 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 699.64 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59565892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).