CID 158012078

C39H52BN5O8P — CID 158012078

About CID 158012078

CID 158012078 (PubChem CID 158012078) has the molecular formula C39H52BN5O8P and a molecular weight of 761.66 g/mol.

Molecular Properties

• Compound Name: CID 158012078
• PubChem CID: 158012078
• Molecular Formula: C39H52BN5O8P
• Molecular Weight: 761.66 g/mol
• Exact Mass: 761.37
• IUPAC Name: —
• SMILES: C.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)oc(N)nc43)CC2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.[B].[H][2H]
• InChI: InChI=1S/C38H46N5O8P.CH4.B.H2/c1-24(2)43(25(3)4)52(47-7)51-31-21-33(42-23-40-34-35(42)41-37(39)50-36(34)44)49-32(31)22-48-38(26-11-9-8-10-12-26,27-13-17-29(45-5)18-14-27)28-15-19-30(46-6)20-16-28;;;/h8-20,23-25,31-33H,21-22H2,1-7H3,(H2,39,41);1H4;;1H/t31?,32-,33-,52?;;;/m1.../s1/i;;;1+1
• InChIKey: XMBCVKWNJKMHLX-NVKJFTABSA-N
• XLogP: 7.16
• TPSA: 145.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of CID 158012078?

The IUPAC name of CID 158012078 (CID 158012078) is not available.

What is the SMILES notation for CID 158012078?

The canonical SMILES for CID 158012078 is C.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)oc(N)nc43)CC2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.[B].[H][2H].

What is the InChIKey of CID 158012078?

The InChIKey is XMBCVKWNJKMHLX-NVKJFTABSA-N. The full InChI is InChI=1S/C38H46N5O8P.CH4.B.H2/c1-24(2)43(25(3)4)52(47-7)51-31-21-33(42-23-40-34-35(42)41-37(39)50-36(34)44)49-32(31)22-48-38(26-11-9-8-10-12-26,27-13-17-29(45-5)18-14-27)28-15-19-30(46-6)20-16-28;;;/h8-20,23-25,31-33H,21-22H2,1-7H3,(H2,39,41);1H4;;1H/t31?,32-,33-,52?;;;/m1.../s1/i;;;1+1.

What are the key properties of CID 158012078?

CID 158012078 has a molecular weight of 761.66 g/mol, XLogP of 7.16, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158012078 is sourced from PubChem (CID 158012078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).