CID 70904325

C25H41BN2O5P — CID 70904325

IUPAC—
SMILESCCC[B][C@@H](COC(=O)c1ccccc1)O[C@H](CC)COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C25H41BN2O5P/c1-7-15-26-24(19-30-25(29)22-13-10-9-11-14-22)33-23(8-2)18-32-34(31-17-12-16-27)28(20(3)4)21(5)6/h9-11,13-14,20-21,23-24H,7-8,12,15,17-19H2,1-6H3/t23-,24-,34?/m1/s1
InChIKeyZMIQMKBQRWHONX-OFYDQPGMSA-N
MW491.40 g/mol
LogP5.79
Rot. Bonds18

About CID 70904325

CID 70904325 (PubChem CID 70904325) has the molecular formula C25H41BN2O5P and a molecular weight of 491.40 g/mol.

Molecular Properties

Compound NameCID 70904325
PubChem CID70904325
Molecular FormulaC25H41BN2O5P
Molecular Weight491.40 g/mol
Exact Mass491.28
IUPAC Name—
SMILESCCC[B][C@@H](COC(=O)c1ccccc1)O[C@H](CC)COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C25H41BN2O5P/c1-7-15-26-24(19-30-25(29)22-13-10-9-11-14-22)33-23(8-2)18-32-34(31-17-12-16-27)28(20(3)4)21(5)6/h9-11,13-14,20-21,23-24H,7-8,12,15,17-19H2,1-6H3/t23-,24-,34?/m1/s1
InChIKeyZMIQMKBQRWHONX-OFYDQPGMSA-N
XLogP5.79
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70904325?
The IUPAC name of CID 70904325 (CID 70904325) is not available.
What is the SMILES notation for CID 70904325?
The canonical SMILES for CID 70904325 is CCC[B][C@@H](COC(=O)c1ccccc1)O[C@H](CC)COP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of CID 70904325?
The InChIKey is ZMIQMKBQRWHONX-OFYDQPGMSA-N. The full InChI is InChI=1S/C25H41BN2O5P/c1-7-15-26-24(19-30-25(29)22-13-10-9-11-14-22)33-23(8-2)18-32-34(31-17-12-16-27)28(20(3)4)21(5)6/h9-11,13-14,20-21,23-24H,7-8,12,15,17-19H2,1-6H3/t23-,24-,34?/m1/s1.
What are the key properties of CID 70904325?
CID 70904325 has a molecular weight of 491.40 g/mol, XLogP of 5.79, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70904325 is sourced from PubChem (CID 70904325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).