CID 170936644

C31H31BF2N10O11P2S — CID 170936644

About CID 170936644

CID 170936644 (PubChem CID 170936644) has the molecular formula C31H31BF2N10O11P2S and a molecular weight of 862.47 g/mol.

Molecular Properties

• Compound Name: CID 170936644
• PubChem CID: 170936644
• Molecular Formula: C31H31BF2N10O11P2S
• Molecular Weight: 862.47 g/mol
• Exact Mass: 862.14
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C31H31BF2N10O11P2S/c1-13(2)26(45)41-31-40-25-20(28(47)42-31)38-12-44(25)30-17(33)21-16(53-30)9-51-57(49,58)55-22-15(8-50-56(32,48)54-21)52-29(18(22)34)43-11-37-19-23(35-10-36-24(19)43)39-27(46)14-6-4-3-5-7-14/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,49,58)(H,35,36,39,46)(H2,40,41,42,45,47)/t15-,16-,17-,18-,21-,22-,29-,30-,56?,57?/m1/s1
• InChIKey: PMRIMKAIBQYHGB-PHVCOCPFSA-N
• XLogP: 2.59
• TPSA: 258.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 170936644?

The IUPAC name of CID 170936644 (CID 170936644) is not available.

What is the SMILES notation for CID 170936644?

The canonical SMILES for CID 170936644 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of CID 170936644?

The InChIKey is PMRIMKAIBQYHGB-PHVCOCPFSA-N. The full InChI is InChI=1S/C31H31BF2N10O11P2S/c1-13(2)26(45)41-31-40-25-20(28(47)42-31)38-12-44(25)30-17(33)21-16(53-30)9-51-57(49,58)55-22-15(8-50-56(32,48)54-21)52-29(18(22)34)43-11-37-19-23(35-10-36-24(19)43)39-27(46)14-6-4-3-5-7-14/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,49,58)(H,35,36,39,46)(H2,40,41,42,45,47)/t15-,16-,17-,18-,21-,22-,29-,30-,56?,57?/m1/s1.

What are the key properties of CID 170936644?

CID 170936644 has a molecular weight of 862.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170936644 is sourced from PubChem (CID 170936644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).