4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine

C29H55NO8P2 — CID 171346860

IUPAC4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine
SMILESCOCOCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIInChI=1S/C29H55NO8P2/c1-20(2)35-39(31,36-21(3)4)27(40(32,37-22(5)6)38-23(7)8)17-24-15-25(28(9,10)11)30-26(16-24)29(12,13)18-34-19-33-14/h15-16,20-23,27H,17-19H2,1-14H3
InChIKeyFEOUQSALPRQBFR-UHFFFAOYSA-N
MW607.71 g/mol
LogP8.23
Rot. Bonds17

About 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine

4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine (PubChem CID 171346860) has the molecular formula C29H55NO8P2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine.

Molecular Properties

Compound Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine
PubChem CID171346860
Molecular FormulaC29H55NO8P2
Molecular Weight607.71 g/mol
Exact Mass607.34
IUPAC Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine
SMILESCOCOCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIInChI=1S/C29H55NO8P2/c1-20(2)35-39(31,36-21(3)4)27(40(32,37-22(5)6)38-23(7)8)17-24-15-25(28(9,10)11)30-26(16-24)29(12,13)18-34-19-33-14/h15-16,20-23,27H,17-19H2,1-14H3
InChIKeyFEOUQSALPRQBFR-UHFFFAOYSA-N
XLogP8.23
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine?
The IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine (CID 171346860) is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine.
What is the SMILES notation for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine?
The canonical SMILES for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine is COCOCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1.
What is the InChIKey of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine?
The InChIKey is FEOUQSALPRQBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO8P2/c1-20(2)35-39(31,36-21(3)4)27(40(32,37-22(5)6)38-23(7)8)17-24-15-25(28(9,10)11)30-26(16-24)29(12,13)18-34-19-33-14/h15-16,20-23,27H,17-19H2,1-14H3.
What are the key properties of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine?
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine has a molecular weight of 607.71 g/mol, XLogP of 8.23, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine is sourced from PubChem (CID 171346860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).