CID 158823880

C112H154B12Ir6N18-12 — CID 158823880

About CID 158823880

CID 158823880 (PubChem CID 158823880) has the molecular formula C112H154B12Ir6N18-12 and a molecular weight of 3035.64 g/mol.

Molecular Properties

• Compound Name: CID 158823880
• PubChem CID: 158823880
• Molecular Formula: C112H154B12Ir6N18-12
• Molecular Weight: 3035.64 g/mol
• Exact Mass: 3041.16
• IUPAC Name: —
• SMILES: CB1N(c2[c-]cccc2)[CH-]N(c2ccccc2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2[c-]cccc2)B1C.CCCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.C16H27B2N3.6Ir/c1-4-5-6-13-18-26-22(2)24(20-14-9-7-10-15-20)19-25(23(26)3)21-16-11-8-12-17-21;1-4-5-12-17-25-21(2)23(19-13-8-6-9-14-19)18-24(22(25)3)20-15-10-7-11-16-20;1-4-5-16-24-20(2)22(18-12-8-6-9-13-18)17-23(21(24)3)19-14-10-7-11-15-19;1-16(2)23-19(3)21(17-11-7-5-8-12-17)15-22(20(23)4)18-13-9-6-10-14-18;1-4-15-23-19(2)21(17-11-7-5-8-12-17)16-22(20(23)3)18-13-9-6-10-14-18;1-5-6-7-11-14-21-17(2)19(4)15-20(18(21)3)16-12-9-8-10-13-16;;;;;;/h7-12,14-16,19H,4-6,13,18H2,1-3H3;6-11,13-15,18H,4-5,12,17H2,1-3H3;6-14,17H,4-5,16H2,1-3H3;5-13,15-16H,1-4H3;5-13,16H,4,15H2,1-3H3;8-10,12,15H,5-7,11,14H2,1-4H3;;;;;;/q6*-2
• InChIKey: FPKUHVPLRMFOJT-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 58.32 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3035.64
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158823880?

The IUPAC name of CID 158823880 (CID 158823880) is not available.

What is the SMILES notation for CID 158823880?

The canonical SMILES for CID 158823880 is CB1N(c2[c-]cccc2)[CH-]N(c2ccccc2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2[c-]cccc2)B1C.CCCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 158823880?

The InChIKey is FPKUHVPLRMFOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.C16H27B2N3.6Ir/c1-4-5-6-13-18-26-22(2)24(20-14-9-7-10-15-20)19-25(23(26)3)21-16-11-8-12-17-21;1-4-5-12-17-25-21(2)23(19-13-8-6-9-14-19)18-24(22(25)3)20-15-10-7-11-16-20;1-4-5-16-24-20(2)22(18-12-8-6-9-13-18)17-23(21(24)3)19-14-10-7-11-15-19;1-16(2)23-19(3)21(17-11-7-5-8-12-17)15-22(20(23)4)18-13-9-6-10-14-18;1-4-15-23-19(2)21(17-11-7-5-8-12-17)16-22(20(23)3)18-13-9-6-10-14-18;1-5-6-7-11-14-21-17(2)19(4)15-20(18(21)3)16-12-9-8-10-13-16;;;;;;/h7-12,14-16,19H,4-6,13,18H2,1-3H3;6-11,13-15,18H,4-5,12,17H2,1-3H3;6-14,17H,4-5,16H2,1-3H3;5-13,15-16H,1-4H3;5-13,16H,4,15H2,1-3H3;8-10,12,15H,5-7,11,14H2,1-4H3;;;;;;/q6*-2;;;;;;.

What are the key properties of CID 158823880?

CID 158823880 has a molecular weight of 3035.64 g/mol, XLogP of 25.20, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158823880 is sourced from PubChem (CID 158823880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).