CID 177294021

C38H45BN3O5P — CID 177294021

IUPAC—
SMILES[B][C@H]1CN(P(=O)(OCC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](Cc3ccccc3)O2)N(C)C)CC(CO)O1
InChIInChI=1S/C38H45BN3O5P/c1-40(2)48(44,42-26-35(28-43)47-37(39)27-42)45-29-36-25-41(24-34(46-36)23-30-15-7-3-8-16-30)38(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,34-37,43H,23-29H2,1-2H3/t34-,35?,36?,37+,48?/m0/s1
InChIKeyHXBXMCILIWZUTD-LUWCLBQPSA-N
MW665.58 g/mol
LogP5.16
Rot. Bonds12

About CID 177294021

CID 177294021 (PubChem CID 177294021) has the molecular formula C38H45BN3O5P and a molecular weight of 665.58 g/mol.

Molecular Properties

Compound NameCID 177294021
PubChem CID177294021
Molecular FormulaC38H45BN3O5P
Molecular Weight665.58 g/mol
Exact Mass665.32
IUPAC Name—
SMILES[B][C@H]1CN(P(=O)(OCC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](Cc3ccccc3)O2)N(C)C)CC(CO)O1
InChIInChI=1S/C38H45BN3O5P/c1-40(2)48(44,42-26-35(28-43)47-37(39)27-42)45-29-36-25-41(24-34(46-36)23-30-15-7-3-8-16-30)38(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,34-37,43H,23-29H2,1-2H3/t34-,35?,36?,37+,48?/m0/s1
InChIKeyHXBXMCILIWZUTD-LUWCLBQPSA-N
XLogP5.16
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177294021?
The IUPAC name of CID 177294021 (CID 177294021) is not available.
What is the SMILES notation for CID 177294021?
The canonical SMILES for CID 177294021 is [B][C@H]1CN(P(=O)(OCC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](Cc3ccccc3)O2)N(C)C)CC(CO)O1.
What is the InChIKey of CID 177294021?
The InChIKey is HXBXMCILIWZUTD-LUWCLBQPSA-N. The full InChI is InChI=1S/C38H45BN3O5P/c1-40(2)48(44,42-26-35(28-43)47-37(39)27-42)45-29-36-25-41(24-34(46-36)23-30-15-7-3-8-16-30)38(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,34-37,43H,23-29H2,1-2H3/t34-,35?,36?,37+,48?/m0/s1.
What are the key properties of CID 177294021?
CID 177294021 has a molecular weight of 665.58 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294021 is sourced from PubChem (CID 177294021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).