CID 156718359

C₄₄H₅₅BN₅+ — CID 156718359

About CID 156718359

CID 156718359 (PubChem CID 156718359) has the molecular formula C₄₄H₅₅BN₅+ and a molecular weight of 664.77 g/mol.

Molecular Properties

• Compound Name: CID 156718359
• PubChem CID: 156718359
• Molecular Formula: C₄₄H₅₅BN₅+
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.45
• IUPAC Name: —
• SMILES: C#CNCCc1cc2c(c(-c3ccc(C)cc3)n1)C2.C#C[N+]1(CC)CCC(C#N)C1.C=C.CC1CC1.Cc1cc(C)c2ncccc2c1.[B]C
• InChI: InChI=1S/C17H16N2.C11H11N.C9H13N2.C4H8.C2H4.CH3B/c1-3-18-9-8-15-10-14-11-16(14)17(19-15)13-6-4-12(2)5-7-13;1-8-6-9(2)11-10(7-8)4-3-5-12-11;1-3-11(4-2)6-5-9(7-10)8-11;1-4-2-3-4;2*1-2/h1,4-7,10,18H,8-9,11H2,2H3;3-7H,1-2H3;1,9H,4-6,8H2,2H3;4H,2-3H2,1H3;1-2H2;1H3/q;;+1
• InChIKey: DVMUABXPSVRJHR-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 156718359?

The IUPAC name of CID 156718359 (CID 156718359) is not available.

What is the SMILES notation for CID 156718359?

The canonical SMILES for CID 156718359 is C#CNCCc1cc2c(c(-c3ccc(C)cc3)n1)C2.C#C[N+]1(CC)CCC(C#N)C1.C=C.CC1CC1.Cc1cc(C)c2ncccc2c1.[B]C.

What is the InChIKey of CID 156718359?

The InChIKey is DVMUABXPSVRJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.C11H11N.C9H13N2.C4H8.C2H4.CH3B/c1-3-18-9-8-15-10-14-11-16(14)17(19-15)13-6-4-12(2)5-7-13;1-8-6-9(2)11-10(7-8)4-3-5-12-11;1-3-11(4-2)6-5-9(7-10)8-11;1-4-2-3-4;2*1-2/h1,4-7,10,18H,8-9,11H2,2H3;3-7H,1-2H3;1,9H,4-6,8H2,2H3;4H,2-3H2,1H3;1-2H2;1H3/q;;+1;;;.

What are the key properties of CID 156718359?

CID 156718359 has a molecular weight of 664.77 g/mol, XLogP of 8.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156718359 is sourced from PubChem (CID 156718359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156718359 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.