4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole

C32H56N6O12P4 — CID 16753512

IUPAC4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
SMILESCCOP(=O)(OCC)C(Cc1cn(Cc2ccc(Cn3cc(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)nn3)cc2)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C32H56N6O12P4/c1-9-43-51(39,44-10-2)31(52(40,45-11-3)46-12-4)21-29-25-37(35-33-29)23-27-17-19-28(20-18-27)24-38-26-30(34-36-38)22-32(53(41,47-13-5)48-14-6)54(42,49-15-7)50-16-8/h17-20,25-26,31-32H,9-16,21-24H2,1-8H3
InChIKeyXETVNAZNKWLOMO-UHFFFAOYSA-N
MW840.73 g/mol
LogP7.77
Rot. Bonds28

About 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole

4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole (PubChem CID 16753512) has the molecular formula C32H56N6O12P4 and a molecular weight of 840.73 g/mol. Its IUPAC name is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole.

Molecular Properties

Compound Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
PubChem CID16753512
Molecular FormulaC32H56N6O12P4
Molecular Weight840.73 g/mol
Exact Mass840.29
IUPAC Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
SMILESCCOP(=O)(OCC)C(Cc1cn(Cc2ccc(Cn3cc(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)nn3)cc2)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C32H56N6O12P4/c1-9-43-51(39,44-10-2)31(52(40,45-11-3)46-12-4)21-29-25-37(35-33-29)23-27-17-19-28(20-18-27)24-38-26-30(34-36-38)22-32(53(41,47-13-5)48-14-6)54(42,49-15-7)50-16-8/h17-20,25-26,31-32H,9-16,21-24H2,1-8H3
InChIKeyXETVNAZNKWLOMO-UHFFFAOYSA-N
XLogP7.77
TPSA203.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.73
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[3-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
CID 16753933
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
CID 132581468
1-benzyl-4-[2-(4-ethoxyphenyl)propyl]triazole
CID 112718617
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134
1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole
CID 112717972
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole?
The IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole (CID 16753512) is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole.
What is the SMILES notation for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole?
The canonical SMILES for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole is CCOP(=O)(OCC)C(Cc1cn(Cc2ccc(Cn3cc(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)nn3)cc2)nn1)P(=O)(OCC)OCC.
What is the InChIKey of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole?
The InChIKey is XETVNAZNKWLOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N6O12P4/c1-9-43-51(39,44-10-2)31(52(40,45-11-3)46-12-4)21-29-25-37(35-33-29)23-27-17-19-28(20-18-27)24-38-26-30(34-36-38)22-32(53(41,47-13-5)48-14-6)54(42,49-15-7)50-16-8/h17-20,25-26,31-32H,9-16,21-24H2,1-8H3.
What are the key properties of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole?
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole has a molecular weight of 840.73 g/mol, XLogP of 7.77, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole is sourced from PubChem (CID 16753512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).