[2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane

C34H51P — CID 153329750

IUPAC[2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane
SMILESCc1c(C(C)(C)C)cc(C(C2=CCC2)c2cc(C(C)(C)C)c(P)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C34H51P/c1-21-25(31(2,3)4)17-23(18-26(21)32(5,6)7)29(22-15-14-16-22)24-19-27(33(8,9)10)30(35)28(20-24)34(11,12)13/h15,17-20,29H,14,16,35H2,1-13H3
InChIKeyIVLZXLFIGCPJBD-UHFFFAOYSA-N
MW490.76 g/mol
LogP9.54
Rot. Bonds3

About [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane

[2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane (PubChem CID 153329750) has the molecular formula C34H51P and a molecular weight of 490.76 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane
PubChem CID153329750
Molecular FormulaC34H51P
Molecular Weight490.76 g/mol
Exact Mass490.37
IUPAC Name[2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane
SMILESCc1c(C(C)(C)C)cc(C(C2=CCC2)c2cc(C(C)(C)C)c(P)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C34H51P/c1-21-25(31(2,3)4)17-23(18-26(21)32(5,6)7)29(22-15-14-16-22)24-19-27(33(8,9)10)30(35)28(20-24)34(11,12)13/h15,17-20,29H,14,16,35H2,1-13H3
InChIKeyIVLZXLFIGCPJBD-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane?
The IUPAC name of [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane (CID 153329750) is [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane.
What is the SMILES notation for [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane?
The canonical SMILES for [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane is Cc1c(C(C)(C)C)cc(C(C2=CCC2)c2cc(C(C)(C)C)c(P)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane?
The InChIKey is IVLZXLFIGCPJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51P/c1-21-25(31(2,3)4)17-23(18-26(21)32(5,6)7)29(22-15-14-16-22)24-19-27(33(8,9)10)30(35)28(20-24)34(11,12)13/h15,17-20,29H,14,16,35H2,1-13H3.
What are the key properties of [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane?
[2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane has a molecular weight of 490.76 g/mol, XLogP of 9.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[cyclobuten-1-yl-(3,5-ditert-butyl-4-methylphenyl)methyl]phenyl]phosphane is sourced from PubChem (CID 153329750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).