CID 165106172

C43H57B2N4O11PS — CID 165106172

IUPAC—

SMILES[B]P([B])O[C@@H]1C(N=[N+]=[N-])[C@@H](OC2C(C)O[C@@H](C)C(C)[C@@H]2OCc2ccccc2)OC(COS(=O)(=O)NCc2ccccc2)[C@H]1O[C@@H]1OC(C)C(C)[C@@H](OCc2ccccc2)C1C

InChIInChI=1S/C43H57B2N4O11PS/c1-26-30(5)56-42(28(3)37(26)52-23-33-18-12-8-13-19-33)59-40-35(25-54-62(50,51)47-22-32-16-10-7-11-17-32)57-43(36(48-49-46)41(40)60-61(44)45)58-39-31(6)55-29(4)27(2)38(39)53-24-34-20-14-9-15-21-34/h7-21,26-31,35-43,47H,22-25H2,1-6H3/t26?,27?,28?,29-,30?,31?,35?,36?,37+,38-,39?,40+,41+,42-,43+/m0/s1

InChIKeyNEUYALZVFXOENE-LBDLQWHESA-N

MW890.61 g/mol

LogP6.79

Rot. Bonds19

About CID 165106172

CID 165106172 (PubChem CID 165106172) has the molecular formula C43H57B2N4O11PS and a molecular weight of 890.61 g/mol.

Molecular Properties

Compound Name	CID 165106172
PubChem CID	165106172
Molecular Formula	C43H57B2N4O11PS
Molecular Weight	890.61 g/mol
Exact Mass	890.37
IUPAC Name	—
SMILES	[B]P([B])O[C@@H]1C(N=[N+]=[N-])[C@@H](OC2C(C)O[C@@H](C)C(C)[C@@H]2OCc2ccccc2)OC(COS(=O)(=O)NCc2ccccc2)[C@H]1O[C@@H]1OC(C)C(C)[C@@H](OCc2ccccc2)C1C
InChI	InChI=1S/C43H57B2N4O11PS/c1-26-30(5)56-42(28(3)37(26)52-23-33-18-12-8-13-19-33)59-40-35(25-54-62(50,51)47-22-32-16-10-7-11-17-32)57-43(36(48-49-46)41(40)60-61(44)45)58-39-31(6)55-29(4)27(2)38(39)53-24-34-20-14-9-15-21-34/h7-21,26-31,35-43,47H,22-25H2,1-6H3/t26?,27?,28?,29-,30?,31?,35?,36?,37+,38-,39?,40+,41+,42-,43+/m0/s1
InChIKey	NEUYALZVFXOENE-LBDLQWHESA-N
XLogP	6.79
TPSA	178.00 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	19
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.61
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 165106172?

The IUPAC name of CID 165106172 (CID 165106172) is not available.

What is the SMILES notation for CID 165106172?

The canonical SMILES for CID 165106172 is [B]P([B])O[C@@H]1C(N=[N+]=[N-])[C@@H](OC2C(C)O[C@@H](C)C(C)[C@@H]2OCc2ccccc2)OC(COS(=O)(=O)NCc2ccccc2)[C@H]1O[C@@H]1OC(C)C(C)[C@@H](OCc2ccccc2)C1C.

What is the InChIKey of CID 165106172?

The InChIKey is NEUYALZVFXOENE-LBDLQWHESA-N. The full InChI is InChI=1S/C43H57B2N4O11PS/c1-26-30(5)56-42(28(3)37(26)52-23-33-18-12-8-13-19-33)59-40-35(25-54-62(50,51)47-22-32-16-10-7-11-17-32)57-43(36(48-49-46)41(40)60-61(44)45)58-39-31(6)55-29(4)27(2)38(39)53-24-34-20-14-9-15-21-34/h7-21,26-31,35-43,47H,22-25H2,1-6H3/t26?,27?,28?,29-,30?,31?,35?,36?,37+,38-,39?,40+,41+,42-,43+/m0/s1.

What are the key properties of CID 165106172?

CID 165106172 has a molecular weight of 890.61 g/mol, XLogP of 6.79, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165106172 is sourced from PubChem (CID 165106172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).