CID 159347558

C76H88BN13NaO6 — CID 159347558

About CID 159347558

CID 159347558 (PubChem CID 159347558) has the molecular formula C76H88BN13NaO6 and a molecular weight of 1313.43 g/mol.

Molecular Properties

• Compound Name: CID 159347558
• PubChem CID: 159347558
• Molecular Formula: C76H88BN13NaO6
• Molecular Weight: 1313.43 g/mol
• Exact Mass: 1312.70
• IUPAC Name: —
• SMILES: C#CCCCC=O.C#CCCCCN(C)CCNC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)NCCN(C)C)cc4C3)cc1)=N2.CNCCNC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)NCCN(C)C)cc4C3)cc1)=N2.CO.[B].[C-]#N.[Na+]
• InChI: InChI=1S/C37H42N6O2.C31H34N6O2.C6H8O.CN.CH4O.B.Na/c1-5-6-7-8-19-43(4)21-18-39-37(45)29-14-16-33-31(23-29)25-35(41-33)27-11-9-26(10-12-27)34-24-30-22-28(13-15-32(30)40-34)36(44)38-17-20-42(2)3;1-32-12-13-33-30(38)22-8-10-26-24(16-22)18-28(35-26)20-4-6-21(7-5-20)29-19-25-17-23(9-11-27(25)36-29)31(39)34-14-15-37(2)3;1-2-3-4-5-6-7;2*1-2;;/h1,9-16,22-23H,6-8,17-21,24-25H2,2-4H3,(H,38,44)(H,39,45);4-11,16-17,32H,12-15,18-19H2,1-3H3,(H,33,38)(H,34,39);1,6H,3-5H2;;2H,1H3;;/q;;;-1;;;+1
• InChIKey: BBPZHNCYDMPINV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 248.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.43
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159347558?

The IUPAC name of CID 159347558 (CID 159347558) is not available.

What is the SMILES notation for CID 159347558?

The canonical SMILES for CID 159347558 is C#CCCCC=O.C#CCCCCN(C)CCNC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)NCCN(C)C)cc4C3)cc1)=N2.CNCCNC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)NCCN(C)C)cc4C3)cc1)=N2.CO.[B].[C-]#N.[Na+].

What is the InChIKey of CID 159347558?

The InChIKey is BBPZHNCYDMPINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2.C31H34N6O2.C6H8O.CN.CH4O.B.Na/c1-5-6-7-8-19-43(4)21-18-39-37(45)29-14-16-33-31(23-29)25-35(41-33)27-11-9-26(10-12-27)34-24-30-22-28(13-15-32(30)40-34)36(44)38-17-20-42(2)3;1-32-12-13-33-30(38)22-8-10-26-24(16-22)18-28(35-26)20-4-6-21(7-5-20)29-19-25-17-23(9-11-27(25)36-29)31(39)34-14-15-37(2)3;1-2-3-4-5-6-7;2*1-2;;/h1,9-16,22-23H,6-8,17-21,24-25H2,2-4H3,(H,38,44)(H,39,45);4-11,16-17,32H,12-15,18-19H2,1-3H3,(H,33,38)(H,34,39);1,6H,3-5H2;;2H,1H3;;/q;;;-1;;;+1.

What are the key properties of CID 159347558?

CID 159347558 has a molecular weight of 1313.43 g/mol, XLogP of 5.39, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159347558 is sourced from PubChem (CID 159347558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).