bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite

C45H65O3P — CID 18629588

IUPACbis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc(C(OP(O)O)c3cc4c(C(C)(C)C)cc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C45H65O3P/c1-40(2,3)29-19-27-21-35(42(7,8)9)33(25-31(27)37(23-29)44(13,14)15)39(48-49(46)47)34-26-32-28(22-36(34)43(10,11)12)20-30(41(4,5)6)24-38(32)45(16,17)18/h19-26,39,46-47H,1-18H3
InChIKeyIMGUFITZFZLRDD-UHFFFAOYSA-N
MW684.99 g/mol
LogP13.10
Rot. Bonds4

About bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite

bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite (PubChem CID 18629588) has the molecular formula C45H65O3P and a molecular weight of 684.99 g/mol. Its IUPAC name is bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite.

Molecular Properties

Compound Namebis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite
PubChem CID18629588
Molecular FormulaC45H65O3P
Molecular Weight684.99 g/mol
Exact Mass684.47
IUPAC Namebis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc(C(OP(O)O)c3cc4c(C(C)(C)C)cc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C45H65O3P/c1-40(2,3)29-19-27-21-35(42(7,8)9)33(25-31(27)37(23-29)44(13,14)15)39(48-49(46)47)34-26-32-28(22-36(34)43(10,11)12)20-30(41(4,5)6)24-38(32)45(16,17)18/h19-26,39,46-47H,1-18H3
InChIKeyIMGUFITZFZLRDD-UHFFFAOYSA-N
XLogP13.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.99
LogP ≤ 513.10
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 bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite?
The IUPAC name of bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite (CID 18629588) is bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite.
What is the SMILES notation for bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite?
The canonical SMILES for bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite is CC(C)(C)c1cc(C(C)(C)C)c2cc(C(OP(O)O)c3cc4c(C(C)(C)C)cc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1.
What is the InChIKey of bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite?
The InChIKey is IMGUFITZFZLRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65O3P/c1-40(2,3)29-19-27-21-35(42(7,8)9)33(25-31(27)37(23-29)44(13,14)15)39(48-49(46)47)34-26-32-28(22-36(34)43(10,11)12)20-30(41(4,5)6)24-38(32)45(16,17)18/h19-26,39,46-47H,1-18H3.
What are the key properties of bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite?
bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite has a molecular weight of 684.99 g/mol, XLogP of 13.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite is sourced from PubChem (CID 18629588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).