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

C67H57N5O15P4 — CID 59760165

IUPAC1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C1C(CCOP2Oc3ccccc3-c3ccccc32)C(=O)N(CCOP2Oc3ccccc3-c3ccccc32)C(=O)N1CCOCCn1c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C67H57N5O15P4/c73-62-53(33-39-80-88-58-29-13-5-21-49(58)45-17-1-9-25-54(45)84-88)63(74)69(36-42-81-89-59-30-14-6-22-50(59)46-18-2-10-26-55(46)85-89)64(75)68(62)34-40-79-41-35-70-65(76)71(37-43-82-90-60-31-15-7-23-51(60)47-19-3-11-27-56(47)86-90)67(78)72(66(70)77)38-44-83-91-61-32-16-8-24-52(61)48-20-4-12-28-57(48)87-91/h1-32,53H,33-44H2
InChIKeyCAZIRCOJHZBXSH-UHFFFAOYSA-N
MW1296.11 g/mol
LogP9.84
Rot. Bonds22

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

1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59760165) has the molecular formula C67H57N5O15P4 and a molecular weight of 1296.11 g/mol. Its IUPAC name is 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59760165
Molecular FormulaC67H57N5O15P4
Molecular Weight1296.11 g/mol
Exact Mass1295.28
IUPAC Name1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C1C(CCOP2Oc3ccccc3-c3ccccc32)C(=O)N(CCOP2Oc3ccccc3-c3ccccc32)C(=O)N1CCOCCn1c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C67H57N5O15P4/c73-62-53(33-39-80-88-58-29-13-5-21-49(58)45-17-1-9-25-54(45)84-88)63(74)69(36-42-81-89-59-30-14-6-22-50(59)46-18-2-10-26-55(46)85-89)64(75)68(62)34-40-79-41-35-70-65(76)71(37-43-82-90-60-31-15-7-23-51(60)47-19-3-11-27-56(47)86-90)67(78)72(66(70)77)38-44-83-91-61-32-16-8-24-52(61)48-20-4-12-28-57(48)87-91/h1-32,53H,33-44H2
InChIKeyCAZIRCOJHZBXSH-UHFFFAOYSA-N
XLogP9.84
TPSA206.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.11
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59760165) is 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is O=C1C(CCOP2Oc3ccccc3-c3ccccc32)C(=O)N(CCOP2Oc3ccccc3-c3ccccc32)C(=O)N1CCOCCn1c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c1=O.
What is the InChIKey of 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CAZIRCOJHZBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57N5O15P4/c73-62-53(33-39-80-88-58-29-13-5-21-49(58)45-17-1-9-25-54(45)84-88)63(74)69(36-42-81-89-59-30-14-6-22-50(59)46-18-2-10-26-55(46)85-89)64(75)68(62)34-40-79-41-35-70-65(76)71(37-43-82-90-60-31-15-7-23-51(60)47-19-3-11-27-56(47)86-90)67(78)72(66(70)77)38-44-83-91-61-32-16-8-24-52(61)48-20-4-12-28-57(48)87-91/h1-32,53H,33-44H2.
What are the key properties of 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1296.11 g/mol, XLogP of 9.84, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-5-[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59760165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).