CID 23568324

C47H64BN7O8 — CID 23568324

About CID 23568324

CID 23568324 (PubChem CID 23568324) has the molecular formula C47H64BN7O8 and a molecular weight of 865.88 g/mol.

Molecular Properties

• Compound Name: CID 23568324
• PubChem CID: 23568324
• Molecular Formula: C47H64BN7O8
• Molecular Weight: 865.88 g/mol
• Exact Mass: 865.49
• IUPAC Name: —
• SMILES: [B]C(=O)NC(Cc1cncn1C)C(=O)N1CC(OC(C)(C)C)CC1C(=O)NC1(C(=O)NC(Cc2ccc(CC(C)(C)C)cc2)C(=O)NC(Cc2ccccc2)C(=O)OC)CCCC1
• InChI: InChI=1S/C47H64BN7O8/c1-45(2,3)26-32-18-16-31(17-19-32)22-35(39(56)50-37(42(59)62-8)23-30-14-10-9-11-15-30)51-43(60)47(20-12-13-21-47)53-40(57)38-25-34(63-46(4,5)6)28-55(38)41(58)36(52-44(48)61)24-33-27-49-29-54(33)7/h9-11,14-19,27,29,34-38H,12-13,20-26,28H2,1-8H3,(H,50,56)(H,51,60)(H,52,61)(H,53,57)
• InChIKey: VWRPEOUNADSTLT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 190.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	865.88
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 23568324?

The IUPAC name of CID 23568324 (CID 23568324) is not available.

What is the SMILES notation for CID 23568324?

The canonical SMILES for CID 23568324 is [B]C(=O)NC(Cc1cncn1C)C(=O)N1CC(OC(C)(C)C)CC1C(=O)NC1(C(=O)NC(Cc2ccc(CC(C)(C)C)cc2)C(=O)NC(Cc2ccccc2)C(=O)OC)CCCC1.

What is the InChIKey of CID 23568324?

The InChIKey is VWRPEOUNADSTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64BN7O8/c1-45(2,3)26-32-18-16-31(17-19-32)22-35(39(56)50-37(42(59)62-8)23-30-14-10-9-11-15-30)51-43(60)47(20-12-13-21-47)53-40(57)38-25-34(63-46(4,5)6)28-55(38)41(58)36(52-44(48)61)24-33-27-49-29-54(33)7/h9-11,14-19,27,29,34-38H,12-13,20-26,28H2,1-8H3,(H,50,56)(H,51,60)(H,52,61)(H,53,57).

What are the key properties of CID 23568324?

CID 23568324 has a molecular weight of 865.88 g/mol, XLogP of 3.64, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 23568324 is sourced from PubChem (CID 23568324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).