2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol

C27H51NO7P2 — CID 171342396

IUPAC2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)CO)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C27H51NO7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)16-22-14-23(26(9,10)11)28-24(15-22)27(12,13)17-29/h14-15,18-21,25,29H,16-17H2,1-13H3
InChIKeyHCIGGQHRGYIFPE-UHFFFAOYSA-N
MW563.65 g/mol
LogP7.60
Rot. Bonds14

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

2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol (PubChem CID 171342396) has the molecular formula C27H51NO7P2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol
PubChem CID171342396
Molecular FormulaC27H51NO7P2
Molecular Weight563.65 g/mol
Exact Mass563.31
IUPAC Name2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)CO)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C27H51NO7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)16-22-14-23(26(9,10)11)28-24(15-22)27(12,13)17-29/h14-15,18-21,25,29H,16-17H2,1-13H3
InChIKeyHCIGGQHRGYIFPE-UHFFFAOYSA-N
XLogP7.60
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 162652307
CID 162652307
CID 162655966
CID 162655966
CID 162659195
CID 162659195
CID 162676227
CID 162676227
CID 56930756
CID 56930756
CID 56930757
CID 56930757
CID 269754
CID 269754
CID 162666709
CID 162666709
CID 171342364
CID 171342364
CID 171343017
CID 171343017
CID 171343705
CID 171343705
CID 171345163
CID 171345163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol (CID 171342396) is 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol is CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)CO)c1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol?
The InChIKey is HCIGGQHRGYIFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)16-22-14-23(26(9,10)11)28-24(15-22)27(12,13)17-29/h14-15,18-21,25,29H,16-17H2,1-13H3.
What are the key properties of 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol?
2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol has a molecular weight of 563.65 g/mol, XLogP of 7.60, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol is sourced from PubChem (CID 171342396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).