tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate

C114H100O20P4 — CID 140903511

About tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate

tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 140903511) has the molecular formula C114H100O20P4 and a molecular weight of 1913.93 g/mol. Its IUPAC name is tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

• Compound Name: tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
• PubChem CID: 140903511
• Molecular Formula: C114H100O20P4
• Molecular Weight: 1913.93 g/mol
• Exact Mass: 1912.58
• IUPAC Name: tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
• SMILES: Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1C(=O)CCOC(=O)c1ccc(C(=O)OCCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c2c(C(=O)OCCC(=O)c3c(C)cc(C)c(C(=O)P(=O)(c4ccccc4)c4ccccc4)c3C)ccc(C(=O)OCCC(=O)c3c(C)cc(C)c(C(=O)P(=O)(c4ccccc4)c4ccccc4)c3C)c12
• InChI: InChI=1S/C114H100O20P4/c1-69-65-73(5)101(111(123)135(127,81-37-21-13-22-38-81)82-39-23-14-24-40-82)77(9)97(69)93(115)57-61-131-107(119)89-53-54-91(109(121)133-63-59-95(117)99-71(3)67-75(7)103(79(99)11)113(125)137(129,85-45-29-17-30-46-85)86-47-31-18-32-48-86)106-92(110(122)134-64-60-96(118)100-72(4)68-76(8)104(80(100)12)114(126)138(130,87-49-33-19-34-50-87)88-51-35-20-36-52-88)56-55-90(105(89)106)108(120)132-62-58-94(116)98-70(2)66-74(6)102(78(98)10)112(124)136(128,83-41-25-15-26-42-83)84-43-27-16-28-44-84/h13-56,65-68H,57-64H2,1-12H3
• InChIKey: XUVNFCHIEOGKSP-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 310.04 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.93
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate?

The IUPAC name of tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate (CID 140903511) is tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate.

What is the SMILES notation for tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate?

The canonical SMILES for tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate is Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1C(=O)CCOC(=O)c1ccc(C(=O)OCCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c2c(C(=O)OCCC(=O)c3c(C)cc(C)c(C(=O)P(=O)(c4ccccc4)c4ccccc4)c3C)ccc(C(=O)OCCC(=O)c3c(C)cc(C)c(C(=O)P(=O)(c4ccccc4)c4ccccc4)c3C)c12.

What is the InChIKey of tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate?

The InChIKey is XUVNFCHIEOGKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H100O20P4/c1-69-65-73(5)101(111(123)135(127,81-37-21-13-22-38-81)82-39-23-14-24-40-82)77(9)97(69)93(115)57-61-131-107(119)89-53-54-91(109(121)133-63-59-95(117)99-71(3)67-75(7)103(79(99)11)113(125)137(129,85-45-29-17-30-46-85)86-47-31-18-32-48-86)106-92(110(122)134-64-60-96(118)100-72(4)68-76(8)104(80(100)12)114(126)138(130,87-49-33-19-34-50-87)88-51-35-20-36-52-88)56-55-90(105(89)106)108(120)132-62-58-94(116)98-70(2)66-74(6)102(78(98)10)112(124)136(128,83-41-25-15-26-42-83)84-43-27-16-28-44-84/h13-56,65-68H,57-64H2,1-12H3.

What are the key properties of tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate?

tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 1913.93 g/mol, XLogP of 20.88, 36 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 140903511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).