CID 159961428

C₆₈H₈₆B₂N₁₀O₁₄ — CID 159961428

About CID 159961428

CID 159961428 (PubChem CID 159961428) has the molecular formula C₆₈H₈₆B₂N₁₀O₁₄ and a molecular weight of 1289.12 g/mol.

Molecular Properties

• Compound Name: CID 159961428
• PubChem CID: 159961428
• Molecular Formula: C₆₈H₈₆B₂N₁₀O₁₄
• Molecular Weight: 1289.12 g/mol
• Exact Mass: 1288.65
• IUPAC Name: —
• SMILES: [B]C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1)C1CCCCC1.[B]C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)O)C1CCCCC1
• InChI: InChI=1S/C38H47BN6O7.C30H39BN4O7/c1-2-11-28(33(47)37(51)41-22-30(46)44-31(34(40)48)25-13-5-3-6-14-25)42-35(49)29(21-23-18-19-24-12-9-10-17-27(24)20-23)43-36(50)32(45-38(39)52)26-15-7-4-8-16-26;1-2-8-22(26(38)29(41)32-17-24(36)37)33-27(39)23(16-18-13-14-19-9-6-7-12-21(19)15-18)34-28(40)25(35-30(31)42)20-10-4-3-5-11-20/h3,5-6,9-10,12-14,17-20,26,28-29,31-33,47H,2,4,7-8,11,15-16,21-22H2,1H3,(H2,40,48)(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,52);6-7,9,12-15,20,22-23,25-26,38H,2-5,8,10-11,16-17H2,1H3,(H,32,41)(H,33,39)(H,34,40)(H,35,42)(H,36,37)/t28?,29-,31-,32-,33?;22?,23-,25-,26?/m00/s1
• InChIKey: SAUXROFGQQAXFQ-ALYMAJEPSA-N
• XLogP: 3.34
• TPSA: 382.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.12
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159961428?

The IUPAC name of CID 159961428 (CID 159961428) is not available.

What is the SMILES notation for CID 159961428?

The canonical SMILES for CID 159961428 is [B]C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1)C1CCCCC1.[B]C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)O)C1CCCCC1.

What is the InChIKey of CID 159961428?

The InChIKey is SAUXROFGQQAXFQ-ALYMAJEPSA-N. The full InChI is InChI=1S/C38H47BN6O7.C30H39BN4O7/c1-2-11-28(33(47)37(51)41-22-30(46)44-31(34(40)48)25-13-5-3-6-14-25)42-35(49)29(21-23-18-19-24-12-9-10-17-27(24)20-23)43-36(50)32(45-38(39)52)26-15-7-4-8-16-26;1-2-8-22(26(38)29(41)32-17-24(36)37)33-27(39)23(16-18-13-14-19-9-6-7-12-21(19)15-18)34-28(40)25(35-30(31)42)20-10-4-3-5-11-20/h3,5-6,9-10,12-14,17-20,26,28-29,31-33,47H,2,4,7-8,11,15-16,21-22H2,1H3,(H2,40,48)(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,52);6-7,9,12-15,20,22-23,25-26,38H,2-5,8,10-11,16-17H2,1H3,(H,32,41)(H,33,39)(H,34,40)(H,35,42)(H,36,37)/t28?,29-,31-,32-,33?;22?,23-,25-,26?/m00/s1.

What are the key properties of CID 159961428?

CID 159961428 has a molecular weight of 1289.12 g/mol, XLogP of 3.34, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159961428 is sourced from PubChem (CID 159961428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159961428 — identifiers, structure, computed properties (public domain)

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