CID 58903831

C30H38BN2O2P2+ — CID 58903831

IUPAC—
SMILES[B][P+](c1ccccc1P(c1ccccc1)c1ccccc1)(N1CCC[C@H]1COC)N1CCC[C@H]1COC
InChIInChI=1S/C30H38BN2O2P2/c1-34-23-25-13-11-21-32(25)37(31,33-22-12-14-26(33)24-35-2)30-20-10-9-19-29(30)36(27-15-5-3-6-16-27)28-17-7-4-8-18-28/h3-10,15-20,25-26H,11-14,21-24H2,1-2H3/q+1/t25-,26-/m0/s1
InChIKeyAGMXXCBGUIYQDC-UIOOFZCWSA-N
MW531.41 g/mol
LogP4.22
Rot. Bonds10

About CID 58903831

CID 58903831 (PubChem CID 58903831) has the molecular formula C30H38BN2O2P2+ and a molecular weight of 531.41 g/mol.

Molecular Properties

Compound NameCID 58903831
PubChem CID58903831
Molecular FormulaC30H38BN2O2P2+
Molecular Weight531.41 g/mol
Exact Mass531.25
IUPAC Name—
SMILES[B][P+](c1ccccc1P(c1ccccc1)c1ccccc1)(N1CCC[C@H]1COC)N1CCC[C@H]1COC
InChIInChI=1S/C30H38BN2O2P2/c1-34-23-25-13-11-21-32(25)37(31,33-22-12-14-26(33)24-35-2)30-20-10-9-19-29(30)36(27-15-5-3-6-16-27)28-17-7-4-8-18-28/h3-10,15-20,25-26H,11-14,21-24H2,1-2H3/q+1/t25-,26-/m0/s1
InChIKeyAGMXXCBGUIYQDC-UIOOFZCWSA-N
XLogP4.22
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58903831?
The IUPAC name of CID 58903831 (CID 58903831) is not available.
What is the SMILES notation for CID 58903831?
The canonical SMILES for CID 58903831 is [B][P+](c1ccccc1P(c1ccccc1)c1ccccc1)(N1CCC[C@H]1COC)N1CCC[C@H]1COC.
What is the InChIKey of CID 58903831?
The InChIKey is AGMXXCBGUIYQDC-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H38BN2O2P2/c1-34-23-25-13-11-21-32(25)37(31,33-22-12-14-26(33)24-35-2)30-20-10-9-19-29(30)36(27-15-5-3-6-16-27)28-17-7-4-8-18-28/h3-10,15-20,25-26H,11-14,21-24H2,1-2H3/q+1/t25-,26-/m0/s1.
What are the key properties of CID 58903831?
CID 58903831 has a molecular weight of 531.41 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58903831 is sourced from PubChem (CID 58903831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).