CID 58903849

C29H42BN2O2P2+ — CID 58903849

IUPAC—
SMILES[B][P+](C1CCCC1P(c1ccccc1)c1ccccc1)(N1CCC[C@H]1COC)N1CCC[C@H]1COC
InChIInChI=1S/C29H42BN2O2P2/c1-33-22-24-12-10-20-31(24)36(30,32-21-11-13-25(32)23-34-2)29-19-9-18-28(29)35(26-14-5-3-6-15-26)27-16-7-4-8-17-27/h3-8,14-17,24-25,28-29H,9-13,18-23H2,1-2H3/q+1/t24-,25-,28?,29?/m0/s1
InChIKeyZAMBRLCZYIKXCD-HVJZFTSCSA-N
MW523.43 g/mol
LogP5.19
Rot. Bonds10

About CID 58903849

CID 58903849 (PubChem CID 58903849) has the molecular formula C29H42BN2O2P2+ and a molecular weight of 523.43 g/mol.

Molecular Properties

Compound NameCID 58903849
PubChem CID58903849
Molecular FormulaC29H42BN2O2P2+
Molecular Weight523.43 g/mol
Exact Mass523.28
IUPAC Name—
SMILES[B][P+](C1CCCC1P(c1ccccc1)c1ccccc1)(N1CCC[C@H]1COC)N1CCC[C@H]1COC
InChIInChI=1S/C29H42BN2O2P2/c1-33-22-24-12-10-20-31(24)36(30,32-21-11-13-25(32)23-34-2)29-19-9-18-28(29)35(26-14-5-3-6-15-26)27-16-7-4-8-17-27/h3-8,14-17,24-25,28-29H,9-13,18-23H2,1-2H3/q+1/t24-,25-,28?,29?/m0/s1
InChIKeyZAMBRLCZYIKXCD-HVJZFTSCSA-N
XLogP5.19
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.19
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 58903849?
The IUPAC name of CID 58903849 (CID 58903849) is not available.
What is the SMILES notation for CID 58903849?
The canonical SMILES for CID 58903849 is [B][P+](C1CCCC1P(c1ccccc1)c1ccccc1)(N1CCC[C@H]1COC)N1CCC[C@H]1COC.
What is the InChIKey of CID 58903849?
The InChIKey is ZAMBRLCZYIKXCD-HVJZFTSCSA-N. The full InChI is InChI=1S/C29H42BN2O2P2/c1-33-22-24-12-10-20-31(24)36(30,32-21-11-13-25(32)23-34-2)29-19-9-18-28(29)35(26-14-5-3-6-15-26)27-16-7-4-8-17-27/h3-8,14-17,24-25,28-29H,9-13,18-23H2,1-2H3/q+1/t24-,25-,28?,29?/m0/s1.
What are the key properties of CID 58903849?
CID 58903849 has a molecular weight of 523.43 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58903849 is sourced from PubChem (CID 58903849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).