CID 158075225

C38H66BN2O7PSi — CID 158075225

IUPAC—
SMILES[B][C@H]1CC(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H](CO[Si](OCCCCCCCC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)(C(C)C)C(C)C)O1
InChIInChI=1S/C38H66BN2O7PSi/c1-28(2)41(29(3)4)49(44-24-22-40-9)48-35-25-37(39)47-36(35)27-46-50(30(5)6,31(7)8)45-23-18-14-10-11-17-21-38(42)43-26-34-32-19-15-12-13-16-20-33(32)34/h28-37H,10-11,14-27H2,1-8H3/t32-,33+,34?,35?,36-,37-,49?/m1/s1
InChIKeyXNVSQTZEHDQFLG-HFCWVCQZSA-N
MW732.83 g/mol
LogP8.56
Rot. Bonds24

About CID 158075225

CID 158075225 (PubChem CID 158075225) has the molecular formula C38H66BN2O7PSi and a molecular weight of 732.83 g/mol.

Molecular Properties

Compound NameCID 158075225
PubChem CID158075225
Molecular FormulaC38H66BN2O7PSi
Molecular Weight732.83 g/mol
Exact Mass732.45
IUPAC Name—
SMILES[B][C@H]1CC(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H](CO[Si](OCCCCCCCC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)(C(C)C)C(C)C)O1
InChIInChI=1S/C38H66BN2O7PSi/c1-28(2)41(29(3)4)49(44-24-22-40-9)48-35-25-37(39)47-36(35)27-46-50(30(5)6,31(7)8)45-23-18-14-10-11-17-21-38(42)43-26-34-32-19-15-12-13-16-20-33(32)34/h28-37H,10-11,14-27H2,1-8H3/t32-,33+,34?,35?,36-,37-,49?/m1/s1
InChIKeyXNVSQTZEHDQFLG-HFCWVCQZSA-N
XLogP8.56
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
CID 58919153
CID 162112123
CID 162112123
9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
CID 166809617
CID 160962043
CID 160962043
3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 89433338
CID 160623720
CID 160623720
N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]ethoxy]ethoxy]ethoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine
CID 89433387
CID 165039854
CID 165039854
N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 165069612
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911
methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
CID 59593926

Frequently Asked Questions

What is the IUPAC name of CID 158075225?
The IUPAC name of CID 158075225 (CID 158075225) is not available.
What is the SMILES notation for CID 158075225?
The canonical SMILES for CID 158075225 is [B][C@H]1CC(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H](CO[Si](OCCCCCCCC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)(C(C)C)C(C)C)O1.
What is the InChIKey of CID 158075225?
The InChIKey is XNVSQTZEHDQFLG-HFCWVCQZSA-N. The full InChI is InChI=1S/C38H66BN2O7PSi/c1-28(2)41(29(3)4)49(44-24-22-40-9)48-35-25-37(39)47-36(35)27-46-50(30(5)6,31(7)8)45-23-18-14-10-11-17-21-38(42)43-26-34-32-19-15-12-13-16-20-33(32)34/h28-37H,10-11,14-27H2,1-8H3/t32-,33+,34?,35?,36-,37-,49?/m1/s1.
What are the key properties of CID 158075225?
CID 158075225 has a molecular weight of 732.83 g/mol, XLogP of 8.56, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158075225 is sourced from PubChem (CID 158075225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).