[4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate

C69H50N2O9P4 — CID 90128237

IUPAC[4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate
SMILESCC(C)(c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)c(C#N)c(CP2(=O)Oc3ccccc3-c3ccccc32)c1)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)c(OC#N)c(CP2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C69H50N2O9P4/c1-69(2,49-35-45(40-81(72)64-31-15-7-23-55(64)51-19-3-11-27-60(51)77-81)59(39-70)46(36-49)41-82(73)65-32-16-8-24-56(65)52-20-4-12-28-61(52)78-82)50-37-47(42-83(74)66-33-17-9-25-57(66)53-21-5-13-29-62(53)79-83)68(76-44-71)48(38-50)43-84(75)67-34-18-10-26-58(67)54-22-6-14-30-63(54)80-84/h3-38H,40-43H2,1-2H3
InChIKeyAHEZVCFEDKKADO-UHFFFAOYSA-N
MW1175.06 g/mol
LogP16.40
Rot. Bonds11

About [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate

[4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate (PubChem CID 90128237) has the molecular formula C69H50N2O9P4 and a molecular weight of 1175.06 g/mol. Its IUPAC name is [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate
PubChem CID90128237
Molecular FormulaC69H50N2O9P4
Molecular Weight1175.06 g/mol
Exact Mass1174.25
IUPAC Name[4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate
SMILESCC(C)(c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)c(C#N)c(CP2(=O)Oc3ccccc3-c3ccccc32)c1)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)c(OC#N)c(CP2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C69H50N2O9P4/c1-69(2,49-35-45(40-81(72)64-31-15-7-23-55(64)51-19-3-11-27-60(51)77-81)59(39-70)46(36-49)41-82(73)65-32-16-8-24-56(65)52-20-4-12-28-61(52)78-82)50-37-47(42-83(74)66-33-17-9-25-57(66)53-21-5-13-29-62(53)79-83)68(76-44-71)48(38-50)43-84(75)67-34-18-10-26-58(67)54-22-6-14-30-63(54)80-84/h3-38H,40-43H2,1-2H3
InChIKeyAHEZVCFEDKKADO-UHFFFAOYSA-N
XLogP16.40
TPSA162.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.06
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate?
The IUPAC name of [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate (CID 90128237) is [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate.
What is the SMILES notation for [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate?
The canonical SMILES for [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate is CC(C)(c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)c(C#N)c(CP2(=O)Oc3ccccc3-c3ccccc32)c1)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)c(OC#N)c(CP2(=O)Oc3ccccc3-c3ccccc32)c1.
What is the InChIKey of [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate?
The InChIKey is AHEZVCFEDKKADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N2O9P4/c1-69(2,49-35-45(40-81(72)64-31-15-7-23-55(64)51-19-3-11-27-60(51)77-81)59(39-70)46(36-49)41-82(73)65-32-16-8-24-56(65)52-20-4-12-28-61(52)78-82)50-37-47(42-83(74)66-33-17-9-25-57(66)53-21-5-13-29-62(53)79-83)68(76-44-71)48(38-50)43-84(75)67-34-18-10-26-58(67)54-22-6-14-30-63(54)80-84/h3-38H,40-43H2,1-2H3.
What are the key properties of [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate?
[4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate has a molecular weight of 1175.06 g/mol, XLogP of 16.40, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-cyano-3,5-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]propan-2-yl]-2,6-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] cyanate is sourced from PubChem (CID 90128237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).