CID 160923280

C86H61B3N18+10 — CID 160923280

About CID 160923280

CID 160923280 (PubChem CID 160923280) has the molecular formula C86H61B3N18+10 and a molecular weight of 1379.00 g/mol.

Molecular Properties

• Compound Name: CID 160923280
• PubChem CID: 160923280
• Molecular Formula: C86H61B3N18+10
• Molecular Weight: 1379.00 g/mol
• Exact Mass: 1378.56
• IUPAC Name: —
• SMILES: C[n+]1c(-c2ccccc2)[n+]2c3c4c(cccc4c4cccnc4n31)C2.C[n+]1c[n+]2c3c4c(cccc4c4ccccc4n31)C2.[B][n+]1c(-c2ccccc2)[n+]2c3c4c(cccc4c4cccnc4n31)C2.[B][n+]1c[n+]2c3c4c(cccc4c4ccccc4n31)C2.[B][n+]1c[n+]2c3c4c(cccc4c4cccnc4n31)C2
• InChI: InChI=1S/C21H16N4.C20H13BN4.C16H13N3.C15H10BN3.C14H9BN4/c1-23-20(14-7-3-2-4-8-14)24-13-15-9-5-10-16-17-11-6-12-22-19(17)25(23)21(24)18(15)16;21-25-19(13-6-2-1-3-7-13)23-12-14-8-4-9-15-16-10-5-11-22-18(16)24(25)20(23)17(14)15;1-17-10-18-9-11-5-4-7-13-12-6-2-3-8-14(12)19(17)16(18)15(11)13;16-18-9-17-8-10-4-3-6-12-11-5-1-2-7-13(11)19(18)15(17)14(10)12;15-18-8-17-7-9-3-1-4-10-11-5-2-6-16-13(11)19(18)14(17)12(9)10/h2-12H,13H2,1H3;1-11H,12H2;2-8,10H,9H2,1H3;1-7,9H,8H2;1-6,8H,7H2/q5*+2
• InChIKey: JCOUZHDMXFRHIW-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 99.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1379.00
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160923280?

The IUPAC name of CID 160923280 (CID 160923280) is not available.

What is the SMILES notation for CID 160923280?

The canonical SMILES for CID 160923280 is C[n+]1c(-c2ccccc2)[n+]2c3c4c(cccc4c4cccnc4n31)C2.C[n+]1c[n+]2c3c4c(cccc4c4ccccc4n31)C2.[B][n+]1c(-c2ccccc2)[n+]2c3c4c(cccc4c4cccnc4n31)C2.[B][n+]1c[n+]2c3c4c(cccc4c4ccccc4n31)C2.[B][n+]1c[n+]2c3c4c(cccc4c4cccnc4n31)C2.

What is the InChIKey of CID 160923280?

The InChIKey is JCOUZHDMXFRHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4.C20H13BN4.C16H13N3.C15H10BN3.C14H9BN4/c1-23-20(14-7-3-2-4-8-14)24-13-15-9-5-10-16-17-11-6-12-22-19(17)25(23)21(24)18(15)16;21-25-19(13-6-2-1-3-7-13)23-12-14-8-4-9-15-16-10-5-11-22-18(16)24(25)20(23)17(14)15;1-17-10-18-9-11-5-4-7-13-12-6-2-3-8-14(12)19(17)16(18)15(11)13;16-18-9-17-8-10-4-3-6-12-11-5-1-2-7-13(11)19(18)15(17)14(10)12;15-18-8-17-7-9-3-1-4-10-11-5-2-6-16-13(11)19(18)14(17)12(9)10/h2-12H,13H2,1H3;1-11H,12H2;2-8,10H,9H2,1H3;1-7,9H,8H2;1-6,8H,7H2/q5*+2.

What are the key properties of CID 160923280?

CID 160923280 has a molecular weight of 1379.00 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160923280 is sourced from PubChem (CID 160923280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).