ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate

C33H35O4P — CID 177472091

IUPACditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC(c2ccccc2)=CC(C(=O)OC(C)(C)C)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35O4P/c1-32(2,3)36-30(34)28-22-25(24-16-10-7-11-17-24)23-29(31(35)37-33(4,5)6)38(28,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-23H,1-6H3
InChIKeyJZZOBPYBPQHYQC-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.49
Rot. Bonds5

About ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate

ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate (PubChem CID 177472091) has the molecular formula C33H35O4P and a molecular weight of 526.61 g/mol. Its IUPAC name is ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate
PubChem CID177472091
Molecular FormulaC33H35O4P
Molecular Weight526.61 g/mol
Exact Mass526.23
IUPAC Nameditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC(c2ccccc2)=CC(C(=O)OC(C)(C)C)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35O4P/c1-32(2,3)36-30(34)28-22-25(24-16-10-7-11-17-24)23-29(31(35)37-33(4,5)6)38(28,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-23H,1-6H3
InChIKeyJZZOBPYBPQHYQC-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
The IUPAC name of ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate (CID 177472091) is ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate is CC(C)(C)OC(=O)C1=CC(c2ccccc2)=CC(C(=O)OC(C)(C)C)=P1(c1ccccc1)c1ccccc1.
What is the InChIKey of ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
The InChIKey is JZZOBPYBPQHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O4P/c1-32(2,3)36-30(34)28-22-25(24-16-10-7-11-17-24)23-29(31(35)37-33(4,5)6)38(28,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-23H,1-6H3.
What are the key properties of ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate has a molecular weight of 526.61 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1,1,4-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate is sourced from PubChem (CID 177472091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).