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

C75H69N9O19P4 — CID 59760162

IUPAC1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c1=O
InChIInChI=1S/C75H69N9O19P4/c1-2-76-67(85)77(35-43-98-45-37-79-70(88)81(39-47-104(94)63-31-15-7-23-55(63)51-19-3-11-27-59(51)100-104)74(92)82(71(79)89)40-48-105(95)64-32-16-8-24-56(64)52-20-4-12-28-60(52)101-105)69(87)78(68(76)86)36-44-99-46-38-80-72(90)83(41-49-106(96)65-33-17-9-25-57(65)53-21-5-13-29-61(53)102-106)75(93)84(73(80)91)42-50-107(97)66-34-18-10-26-58(66)54-22-6-14-30-62(54)103-107/h3-34H,2,35-50H2,1H3
InChIKeyDICRSARSYOITFJ-UHFFFAOYSA-N
MW1524.32 g/mol
LogP6.25
Rot. Bonds25

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

1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59760162) has the molecular formula C75H69N9O19P4 and a molecular weight of 1524.32 g/mol. Its IUPAC name is 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59760162
Molecular FormulaC75H69N9O19P4
Molecular Weight1524.32 g/mol
Exact Mass1523.37
IUPAC Name1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c1=O
InChIInChI=1S/C75H69N9O19P4/c1-2-76-67(85)77(35-43-98-45-37-79-70(88)81(39-47-104(94)63-31-15-7-23-55(63)51-19-3-11-27-59(51)100-104)74(92)82(71(79)89)40-48-105(95)64-32-16-8-24-56(64)52-20-4-12-28-60(52)101-105)69(87)78(68(76)86)36-44-99-46-38-80-72(90)83(41-49-106(96)65-33-17-9-25-57(65)53-21-5-13-29-61(53)102-106)75(93)84(73(80)91)42-50-107(97)66-34-18-10-26-58(66)54-22-6-14-30-62(54)103-107/h3-34H,2,35-50H2,1H3
InChIKeyDICRSARSYOITFJ-UHFFFAOYSA-N
XLogP6.25
TPSA321.66 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.32
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59760162) is 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is CCn1c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c1=O.
What is the InChIKey of 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DICRSARSYOITFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H69N9O19P4/c1-2-76-67(85)77(35-43-98-45-37-79-70(88)81(39-47-104(94)63-31-15-7-23-55(63)51-19-3-11-27-59(51)100-104)74(92)82(71(79)89)40-48-105(95)64-32-16-8-24-56(64)52-20-4-12-28-60(52)101-105)69(87)78(68(76)86)36-44-99-46-38-80-72(90)83(41-49-106(96)65-33-17-9-25-57(65)53-21-5-13-29-61(53)102-106)75(93)84(73(80)91)42-50-107(97)66-34-18-10-26-58(66)54-22-6-14-30-62(54)103-107/h3-34H,2,35-50H2,1H3.
What are the key properties of 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1524.32 g/mol, XLogP of 6.25, 25 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59760162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).