1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

C27H34O5P2+2 — CID 175464148

IUPAC1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)cc1C(C)(C)C.O=[P+](O)O[P+](=O)O
InChIInChI=1S/C27H32.O5P2/c1-19-17-23(25(27(5,6)7)18-24(19)26(2,3)4)22-15-13-21(14-16-22)20-11-9-8-10-12-20;1-6(2)5-7(3)4/h8-18H,1-7H3;/p+2
InChIKeyGCVMRXQMAQGOJT-UHFFFAOYSA-P
MW500.51 g/mol
LogP8.23
Rot. Bonds4

About 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (PubChem CID 175464148) has the molecular formula C27H34O5P2+2 and a molecular weight of 500.51 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

Molecular Properties

Compound Name1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
PubChem CID175464148
Molecular FormulaC27H34O5P2+2
Molecular Weight500.51 g/mol
Exact Mass500.19
IUPAC Name1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)cc1C(C)(C)C.O=[P+](O)O[P+](=O)O
InChIInChI=1S/C27H32.O5P2/c1-19-17-23(25(27(5,6)7)18-24(19)26(2,3)4)22-15-13-21(14-16-22)20-11-9-8-10-12-20;1-6(2)5-7(3)4/h8-18H,1-7H3;/p+2
InChIKeyGCVMRXQMAQGOJT-UHFFFAOYSA-P
XLogP8.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The IUPAC name of 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (CID 175464148) is 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.
What is the SMILES notation for 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The canonical SMILES for 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is Cc1cc(-c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)cc1C(C)(C)C.O=[P+](O)O[P+](=O)O.
What is the InChIKey of 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The InChIKey is GCVMRXQMAQGOJT-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H32.O5P2/c1-19-17-23(25(27(5,6)7)18-24(19)26(2,3)4)22-15-13-21(14-16-22)20-11-9-8-10-12-20;1-6(2)5-7(3)4/h8-18H,1-7H3;/p+2.
What are the key properties of 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium has a molecular weight of 500.51 g/mol, XLogP of 8.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 175464148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).