1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one

C48H42N3O9P3 — CID 71053723

IUPAC1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one
SMILESO=C(CCP1(=O)Oc2ccccc2-c2ccccc21)N1CN(C(=O)CCP2(=O)Oc3ccccc3-c3ccccc32)CN(C(=O)CCP2(=O)Oc3ccccc3-c3ccccc32)C1
InChIInChI=1S/C48H42N3O9P3/c52-46(25-28-61(55)43-22-10-4-16-37(43)34-13-1-7-19-40(34)58-61)49-31-50(47(53)26-29-62(56)44-23-11-5-17-38(44)35-14-2-8-20-41(35)59-62)33-51(32-49)48(54)27-30-63(57)45-24-12-6-18-39(45)36-15-3-9-21-42(36)60-63/h1-24H,25-33H2
InChIKeyKQPFXVQXTNYYRU-UHFFFAOYSA-N
MW897.80 g/mol
LogP8.52
Rot. Bonds9

About 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one

1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one (PubChem CID 71053723) has the molecular formula C48H42N3O9P3 and a molecular weight of 897.80 g/mol. Its IUPAC name is 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one
PubChem CID71053723
Molecular FormulaC48H42N3O9P3
Molecular Weight897.80 g/mol
Exact Mass897.21
IUPAC Name1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one
SMILESO=C(CCP1(=O)Oc2ccccc2-c2ccccc21)N1CN(C(=O)CCP2(=O)Oc3ccccc3-c3ccccc32)CN(C(=O)CCP2(=O)Oc3ccccc3-c3ccccc32)C1
InChIInChI=1S/C48H42N3O9P3/c52-46(25-28-61(55)43-22-10-4-16-37(43)34-13-1-7-19-40(34)58-61)49-31-50(47(53)26-29-62(56)44-23-11-5-17-38(44)35-14-2-8-20-41(35)59-62)33-51(32-49)48(54)27-30-63(57)45-24-12-6-18-39(45)36-15-3-9-21-42(36)60-63/h1-24H,25-33H2
InChIKeyKQPFXVQXTNYYRU-UHFFFAOYSA-N
XLogP8.52
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.80
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one?
The IUPAC name of 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one (CID 71053723) is 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one.
What is the SMILES notation for 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one?
The canonical SMILES for 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one is O=C(CCP1(=O)Oc2ccccc2-c2ccccc21)N1CN(C(=O)CCP2(=O)Oc3ccccc3-c3ccccc32)CN(C(=O)CCP2(=O)Oc3ccccc3-c3ccccc32)C1.
What is the InChIKey of 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one?
The InChIKey is KQPFXVQXTNYYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N3O9P3/c52-46(25-28-61(55)43-22-10-4-16-37(43)34-13-1-7-19-40(34)58-61)49-31-50(47(53)26-29-62(56)44-23-11-5-17-38(44)35-14-2-8-20-41(35)59-62)33-51(32-49)48(54)27-30-63(57)45-24-12-6-18-39(45)36-15-3-9-21-42(36)60-63/h1-24H,25-33H2.
What are the key properties of 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one?
1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one has a molecular weight of 897.80 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoyl]-1,3,5-triazinan-1-yl]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-one is sourced from PubChem (CID 71053723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).