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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

C66H56N6O15P4 — CID 59565890

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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n1CCOP1Oc2ccccc2-c2ccccc21
InChIInChI=1S/C66H56N6O15P4/c73-61-67(62(74)70(36-42-81-89-58-30-14-6-22-50(58)46-18-2-10-26-54(46)85-89)65(77)69(61)35-41-80-88-57-29-13-5-21-49(57)45-17-1-9-25-53(45)84-88)33-39-79-40-34-68-63(75)71(37-43-82-90-59-31-15-7-23-51(59)47-19-3-11-27-55(47)86-90)66(78)72(64(68)76)38-44-83-91-60-32-16-8-24-52(60)48-20-4-12-28-56(48)87-91/h1-32H,33-44H2
InChIKeyBEIXDDTYBUGRMX-UHFFFAOYSA-N
MW1297.10 g/mol
LogP8.23
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-1,3,5-triazinan-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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59565890) has the molecular formula C66H56N6O15P4 and a molecular weight of 1297.10 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-1,3,5-triazinan-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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59565890
Molecular FormulaC66H56N6O15P4
Molecular Weight1297.10 g/mol
Exact Mass1296.28
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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n1CCOP1Oc2ccccc2-c2ccccc21
InChIInChI=1S/C66H56N6O15P4/c73-61-67(62(74)70(36-42-81-89-58-30-14-6-22-50(58)46-18-2-10-26-54(46)85-89)65(77)69(61)35-41-80-88-57-29-13-5-21-49(57)45-17-1-9-25-53(45)84-88)33-39-79-40-34-68-63(75)71(37-43-82-90-59-31-15-7-23-51(59)47-19-3-11-27-55(47)86-90)66(78)72(64(68)76)38-44-83-91-60-32-16-8-24-52(60)48-20-4-12-28-56(48)87-91/h1-32H,33-44H2
InChIKeyBEIXDDTYBUGRMX-UHFFFAOYSA-N
XLogP8.23
TPSA215.07 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.10
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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-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-1,3,5-triazinan-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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59565890) 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-1,3,5-triazinan-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-1,3,5-triazinan-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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n1CCOP1Oc2ccccc2-c2ccccc21.
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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BEIXDDTYBUGRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56N6O15P4/c73-61-67(62(74)70(36-42-81-89-58-30-14-6-22-50(58)46-18-2-10-26-54(46)85-89)65(77)69(61)35-41-80-88-57-29-13-5-21-49(57)45-17-1-9-25-53(45)84-88)33-39-79-40-34-68-63(75)71(37-43-82-90-59-31-15-7-23-51(59)47-19-3-11-27-55(47)86-90)66(78)72(64(68)76)38-44-83-91-60-32-16-8-24-52(60)48-20-4-12-28-56(48)87-91/h1-32H,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-1,3,5-triazinan-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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1297.10 g/mol, XLogP of 8.23, 22 rotatable bonds, 0 hydrogen bond donors, and 21 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-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59565890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).