2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine

C31H53N3O6P2 — CID 162659195

IUPAC2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
SMILESC#CCCC1(CCOP(=O)(OC(C)C)C(Cc2cc(C(C)(C)C)nc(C(C)(C)C)c2)P(=O)(OC(C)C)OC(C)C)N=N1
InChIInChI=1S/C31H53N3O6P2/c1-14-15-16-31(33-34-31)17-18-37-41(35,38-22(2)3)28(42(36,39-23(4)5)40-24(6)7)21-25-19-26(29(8,9)10)32-27(20-25)30(11,12)13/h1,19-20,22-24,28H,15-18,21H2,2-13H3
InChIKeyMMXBEWXQBVPIKJ-UHFFFAOYSA-N
MW625.73 g/mol
LogP9.19
Rot. Bonds16

About 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine

2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine (PubChem CID 162659195) has the molecular formula C31H53N3O6P2 and a molecular weight of 625.73 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
PubChem CID162659195
Molecular FormulaC31H53N3O6P2
Molecular Weight625.73 g/mol
Exact Mass625.34
IUPAC Name2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
SMILESC#CCCC1(CCOP(=O)(OC(C)C)C(Cc2cc(C(C)(C)C)nc(C(C)(C)C)c2)P(=O)(OC(C)C)OC(C)C)N=N1
InChIInChI=1S/C31H53N3O6P2/c1-14-15-16-31(33-34-31)17-18-37-41(35,38-22(2)3)28(42(36,39-23(4)5)40-24(6)7)21-25-19-26(29(8,9)10)32-27(20-25)30(11,12)13/h1,19-20,22-24,28H,15-18,21H2,2-13H3
InChIKeyMMXBEWXQBVPIKJ-UHFFFAOYSA-N
XLogP9.19
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
The IUPAC name of 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine (CID 162659195) is 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine is C#CCCC1(CCOP(=O)(OC(C)C)C(Cc2cc(C(C)(C)C)nc(C(C)(C)C)c2)P(=O)(OC(C)C)OC(C)C)N=N1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
The InChIKey is MMXBEWXQBVPIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O6P2/c1-14-15-16-31(33-34-31)17-18-37-41(35,38-22(2)3)28(42(36,39-23(4)5)40-24(6)7)21-25-19-26(29(8,9)10)32-27(20-25)30(11,12)13/h1,19-20,22-24,28H,15-18,21H2,2-13H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine has a molecular weight of 625.73 g/mol, XLogP of 9.19, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine is sourced from PubChem (CID 162659195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).