CID 10960853

C25H35BN2OP — CID 10960853

IUPAC—
SMILESCCC/C(=N/N1CCC[C@H]1COC)[C@H](CC)P(c1ccccc1)c1ccccc1.[B]
InChIInChI=1S/C25H35N2OP.B/c1-4-13-24(26-27-19-12-14-21(27)20-28-3)25(5-2)29(22-15-8-6-9-16-22)23-17-10-7-11-18-23;/h6-11,15-18,21,25H,4-5,12-14,19-20H2,1-3H3;/b26-24-;/t21-,25-;/m0./s1
InChIKeyRLVHYLRNMLVIQR-ACLOXAOYSA-N
MW421.35 g/mol
LogP4.78
Rot. Bonds10

About CID 10960853

CID 10960853 (PubChem CID 10960853) has the molecular formula C25H35BN2OP and a molecular weight of 421.35 g/mol.

Molecular Properties

Compound NameCID 10960853
PubChem CID10960853
Molecular FormulaC25H35BN2OP
Molecular Weight421.35 g/mol
Exact Mass421.26
IUPAC Name—
SMILESCCC/C(=N/N1CCC[C@H]1COC)[C@H](CC)P(c1ccccc1)c1ccccc1.[B]
InChIInChI=1S/C25H35N2OP.B/c1-4-13-24(26-27-19-12-14-21(27)20-28-3)25(5-2)29(22-15-8-6-9-16-22)23-17-10-7-11-18-23;/h6-11,15-18,21,25H,4-5,12-14,19-20H2,1-3H3;/b26-24-;/t21-,25-;/m0./s1
InChIKeyRLVHYLRNMLVIQR-ACLOXAOYSA-N
XLogP4.78
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10960853?
The IUPAC name of CID 10960853 (CID 10960853) is not available.
What is the SMILES notation for CID 10960853?
The canonical SMILES for CID 10960853 is CCC/C(=N/N1CCC[C@H]1COC)[C@H](CC)P(c1ccccc1)c1ccccc1.[B].
What is the InChIKey of CID 10960853?
The InChIKey is RLVHYLRNMLVIQR-ACLOXAOYSA-N. The full InChI is InChI=1S/C25H35N2OP.B/c1-4-13-24(26-27-19-12-14-21(27)20-28-3)25(5-2)29(22-15-8-6-9-16-22)23-17-10-7-11-18-23;/h6-11,15-18,21,25H,4-5,12-14,19-20H2,1-3H3;/b26-24-;/t21-,25-;/m0./s1.
What are the key properties of CID 10960853?
CID 10960853 has a molecular weight of 421.35 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10960853 is sourced from PubChem (CID 10960853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).