CID 174098950

C41H46BN7O8 — CID 174098950

About CID 174098950

CID 174098950 (PubChem CID 174098950) has the molecular formula C41H46BN7O8 and a molecular weight of 775.67 g/mol.

Molecular Properties

• Compound Name: CID 174098950
• PubChem CID: 174098950
• Molecular Formula: C41H46BN7O8
• Molecular Weight: 775.67 g/mol
• Exact Mass: 775.35
• IUPAC Name: —
• SMILES: [B]Cc1ccc(-c2ccc(C(=O)NCC(=O)N(C)C3C(=O)N[C@@H](C)C(=O)NC(C(=O)NO)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1
• InChI: InChI=1S/C41H46BN7O8/c1-24-38(51)47-33(40(53)48-55)20-26-5-13-34(56-17-15-43)31(19-26)32-21-30(12-14-35(32)57-18-16-44)37(41(54)46-24)49(2)36(50)23-45-39(52)29-10-8-28(9-11-29)27-6-3-25(22-42)4-7-27/h3-14,19,21,24,33,37,55H,15-18,20,22-23,43-44H2,1-2H3,(H,45,52)(H,46,54)(H,47,51)(H,48,53)/t24-,33?,37?/m0/s1
• InChIKey: APFPQPQJVNQRNP-UKWNBGSDSA-N
• XLogP: 1.34
• TPSA: 227.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.67
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 174098950?

The IUPAC name of CID 174098950 (CID 174098950) is not available.

What is the SMILES notation for CID 174098950?

The canonical SMILES for CID 174098950 is [B]Cc1ccc(-c2ccc(C(=O)NCC(=O)N(C)C3C(=O)N[C@@H](C)C(=O)NC(C(=O)NO)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1.

What is the InChIKey of CID 174098950?

The InChIKey is APFPQPQJVNQRNP-UKWNBGSDSA-N. The full InChI is InChI=1S/C41H46BN7O8/c1-24-38(51)47-33(40(53)48-55)20-26-5-13-34(56-17-15-43)31(19-26)32-21-30(12-14-35(32)57-18-16-44)37(41(54)46-24)49(2)36(50)23-45-39(52)29-10-8-28(9-11-29)27-6-3-25(22-42)4-7-27/h3-14,19,21,24,33,37,55H,15-18,20,22-23,43-44H2,1-2H3,(H,45,52)(H,46,54)(H,47,51)(H,48,53)/t24-,33?,37?/m0/s1.

What are the key properties of CID 174098950?

CID 174098950 has a molecular weight of 775.67 g/mol, XLogP of 1.34, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174098950 is sourced from PubChem (CID 174098950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).