CID 161024977

C85H62Ir4N8OSi-4 — CID 161024977

About CID 161024977

CID 161024977 (PubChem CID 161024977) has the molecular formula C85H62Ir4N8OSi-4 and a molecular weight of 2008.44 g/mol.

Molecular Properties

• Compound Name: CID 161024977
• PubChem CID: 161024977
• Molecular Formula: C85H62Ir4N8OSi-4
• Molecular Weight: 2008.44 g/mol
• Exact Mass: 2010.34
• IUPAC Name: —
• SMILES: CC(C)c1cc2c3c(c1)c1ccc[c-]c1c1ncc(n13)CC2.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1CC4.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc3n1c1c(cccc21)C1CCCC31.[c-]1cccc2c1c1ncc3n1c1c(cccc21)O[Si]3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H17N2OSi.C20H15N2.C20H17N2.C18H13N2.4Ir/c1-3-10-19(11-4-1)31(20-12-5-2-6-13-20)25-18-28-27-23-15-8-7-14-21(23)22-16-9-17-24(30-31)26(22)29(25)27;1-2-6-17-13(5-1)16-10-4-9-15-12-7-3-8-14(12)18-11-21-20(17)22(18)19(15)16;1-12(2)14-9-13-7-8-15-11-21-20-17-6-4-3-5-16(17)18(10-14)19(13)22(15)20;1-11-16-10-9-12-5-4-8-14-13-6-2-3-7-15(13)18(19-11)20(16)17(12)14;;;;/h1-14,16-18H;1-2,4-5,9-12,14H,3,7-8H2;3-5,9-12H,7-8H2,1-2H3;2-6,8H,9-10H2,1H3;;;;/q4*-1
• InChIKey: XNBQVSRGXCGPEE-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 78.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2008.44
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161024977?

The IUPAC name of CID 161024977 (CID 161024977) is not available.

What is the SMILES notation for CID 161024977?

The canonical SMILES for CID 161024977 is CC(C)c1cc2c3c(c1)c1ccc[c-]c1c1ncc(n13)CC2.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1CC4.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc3n1c1c(cccc21)C1CCCC31.[c-]1cccc2c1c1ncc3n1c1c(cccc21)O[Si]3(c1ccccc1)c1ccccc1.

What is the InChIKey of CID 161024977?

The InChIKey is XNBQVSRGXCGPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N2OSi.C20H15N2.C20H17N2.C18H13N2.4Ir/c1-3-10-19(11-4-1)31(20-12-5-2-6-13-20)25-18-28-27-23-15-8-7-14-21(23)22-16-9-17-24(30-31)26(22)29(25)27;1-2-6-17-13(5-1)16-10-4-9-15-12-7-3-8-14(12)18-11-21-20(17)22(18)19(15)16;1-12(2)14-9-13-7-8-15-11-21-20-17-6-4-3-5-16(17)18(10-14)19(13)22(15)20;1-11-16-10-9-12-5-4-8-14-13-6-2-3-7-15(13)18(19-11)20(16)17(12)14;;;;/h1-14,16-18H;1-2,4-5,9-12,14H,3,7-8H2;3-5,9-12H,7-8H2,1-2H3;2-6,8H,9-10H2,1H3;;;;/q4*-1;;;;.

What are the key properties of CID 161024977?

CID 161024977 has a molecular weight of 2008.44 g/mol, XLogP of 17.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161024977 is sourced from PubChem (CID 161024977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).