CID 159159041

C95H78BN7O4Pr- — CID 159159041

About CID 159159041

CID 159159041 (PubChem CID 159159041) has the molecular formula C95H78BN7O4Pr- and a molecular weight of 1533.43 g/mol.

Molecular Properties

• Compound Name: CID 159159041
• PubChem CID: 159159041
• Molecular Formula: C95H78BN7O4Pr-
• Molecular Weight: 1533.43 g/mol
• Exact Mass: 1532.53
• IUPAC Name: —
• SMILES: C=C1[CH+]C(C#N)=C(C)C=C1C#N.CCOc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1.[B].[C-]#[N+]c1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(OCC)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(OCC)cc2)cc1.[Pr].[c-]1ccccc1.[c-]1ccccc1
• InChI: InChI=1S/C52H42N4O2.C21H19NO2.C10H7N2.2C6H5.B.Pr/c1-4-57-50-32-28-48(29-33-50)55(44-12-8-6-9-13-44)46-24-18-39(19-25-46)16-22-41-37-52(54-3)42(36-43(41)38-53)23-17-40-20-26-47(27-21-40)56(45-14-10-7-11-15-45)49-30-34-51(35-31-49)58-5-2;1-2-24-21-14-12-20(13-15-21)22(18-6-4-3-5-7-18)19-10-8-17(16-23)9-11-19;1-7-3-10(6-12)8(2)4-9(7)5-11;2*1-2-4-6-5-3-1;;/h6-37H,4-5H2,1-2H3;3-16H,2H2,1H3;3-4H,1H2,2H3;2*1-5H;;/q;;+1;2*-1
• InChIKey: PIYRHQFNXHXCOS-UHFFFAOYSA-N
• XLogP: 24.20
• TPSA: 130.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1533.43
LogP ≤ 5	24.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159159041?

The IUPAC name of CID 159159041 (CID 159159041) is not available.

What is the SMILES notation for CID 159159041?

The canonical SMILES for CID 159159041 is C=C1[CH+]C(C#N)=C(C)C=C1C#N.CCOc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1.[B].[C-]#[N+]c1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(OCC)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(OCC)cc2)cc1.[Pr].[c-]1ccccc1.[c-]1ccccc1.

What is the InChIKey of CID 159159041?

The InChIKey is PIYRHQFNXHXCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4O2.C21H19NO2.C10H7N2.2C6H5.B.Pr/c1-4-57-50-32-28-48(29-33-50)55(44-12-8-6-9-13-44)46-24-18-39(19-25-46)16-22-41-37-52(54-3)42(36-43(41)38-53)23-17-40-20-26-47(27-21-40)56(45-14-10-7-11-15-45)49-30-34-51(35-31-49)58-5-2;1-2-24-21-14-12-20(13-15-21)22(18-6-4-3-5-7-18)19-10-8-17(16-23)9-11-19;1-7-3-10(6-12)8(2)4-9(7)5-11;2*1-2-4-6-5-3-1;;/h6-37H,4-5H2,1-2H3;3-16H,2H2,1H3;3-4H,1H2,2H3;2*1-5H;;/q;;+1;2*-1;;.

What are the key properties of CID 159159041?

CID 159159041 has a molecular weight of 1533.43 g/mol, XLogP of 24.20, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159159041 is sourced from PubChem (CID 159159041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).