[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite

C37H53O5P — CID 87663978

IUPAC[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite
SMILESCc1cc(O)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(OP(O)O)cc1C
InChIInChI=1S/C37H53O5P/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(17-24(27)4)42-43(40)41/h15-21,28,38-41H,14H2,1-13H3
InChIKeyJGTXETLBLJRWFS-UHFFFAOYSA-N
MW608.80 g/mol
LogP9.83
Rot. Bonds7

About [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite

[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite (PubChem CID 87663978) has the molecular formula C37H53O5P and a molecular weight of 608.80 g/mol. Its IUPAC name is [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite
PubChem CID87663978
Molecular FormulaC37H53O5P
Molecular Weight608.80 g/mol
Exact Mass608.36
IUPAC Name[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite
SMILESCc1cc(O)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(OP(O)O)cc1C
InChIInChI=1S/C37H53O5P/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(17-24(27)4)42-43(40)41/h15-21,28,38-41H,14H2,1-13H3
InChIKeyJGTXETLBLJRWFS-UHFFFAOYSA-N
XLogP9.83
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 59.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite?
The IUPAC name of [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite (CID 87663978) is [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite.
What is the SMILES notation for [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite?
The canonical SMILES for [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite is Cc1cc(O)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(OP(O)O)cc1C.
What is the InChIKey of [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite?
The InChIKey is JGTXETLBLJRWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53O5P/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(17-24(27)4)42-43(40)41/h15-21,28,38-41H,14H2,1-13H3.
What are the key properties of [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite?
[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite has a molecular weight of 608.80 g/mol, XLogP of 9.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite is sourced from PubChem (CID 87663978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).