CID 89419362

C21H42B3N5O8P2 — CID 89419362

IUPAC—
SMILES[B]C1CN(C)CC(COP(=O)(N(C)C)N2CC([B])OC(COP(=O)(N(C)C)N3CC([B])OC(COC)C3)C2)O1
InChIInChI=1S/C21H42B3N5O8P2/c1-25(2)38(30,28-8-17(13-32-6)36-20(23)11-28)34-15-18-9-29(12-21(24)37-18)39(31,26(3)4)33-14-16-7-27(5)10-19(22)35-16/h16-21H,7-15H2,1-6H3
InChIKeyQBEYJFJHDXDHCZ-UHFFFAOYSA-N
MW586.98 g/mol
LogP-0.78
Rot. Bonds12

About CID 89419362

CID 89419362 (PubChem CID 89419362) has the molecular formula C21H42B3N5O8P2 and a molecular weight of 586.98 g/mol.

Molecular Properties

Compound NameCID 89419362
PubChem CID89419362
Molecular FormulaC21H42B3N5O8P2
Molecular Weight586.98 g/mol
Exact Mass587.28
IUPAC Name—
SMILES[B]C1CN(C)CC(COP(=O)(N(C)C)N2CC([B])OC(COP(=O)(N(C)C)N3CC([B])OC(COC)C3)C2)O1
InChIInChI=1S/C21H42B3N5O8P2/c1-25(2)38(30,28-8-17(13-32-6)36-20(23)11-28)34-15-18-9-29(12-21(24)37-18)39(31,26(3)4)33-14-16-7-27(5)10-19(22)35-16/h16-21H,7-15H2,1-6H3
InChIKeyQBEYJFJHDXDHCZ-UHFFFAOYSA-N
XLogP-0.78
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.98
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 89419362?
The IUPAC name of CID 89419362 (CID 89419362) is not available.
What is the SMILES notation for CID 89419362?
The canonical SMILES for CID 89419362 is [B]C1CN(C)CC(COP(=O)(N(C)C)N2CC([B])OC(COP(=O)(N(C)C)N3CC([B])OC(COC)C3)C2)O1.
What is the InChIKey of CID 89419362?
The InChIKey is QBEYJFJHDXDHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42B3N5O8P2/c1-25(2)38(30,28-8-17(13-32-6)36-20(23)11-28)34-15-18-9-29(12-21(24)37-18)39(31,26(3)4)33-14-16-7-27(5)10-19(22)35-16/h16-21H,7-15H2,1-6H3.
What are the key properties of CID 89419362?
CID 89419362 has a molecular weight of 586.98 g/mol, XLogP of -0.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89419362 is sourced from PubChem (CID 89419362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).