CID 161024977

C85H62Ir4N8OSi-4 — CID 161024977

IUPAC—
SMILESCC(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
InChIInChI=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;;;;
InChIKeyXNBQVSRGXCGPEE-UHFFFAOYSA-N
MW2008.44 g/mol
LogP17.11
Rot. Bonds3

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 NameCID 161024977
PubChem CID161024977
Molecular FormulaC85H62Ir4N8OSi-4
Molecular Weight2008.44 g/mol
Exact Mass2010.34
IUPAC Name—
SMILESCC(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
InChIInChI=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;;;;
InChIKeyXNBQVSRGXCGPEE-UHFFFAOYSA-N
XLogP17.11
TPSA78.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002008.44
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze CID 161024977 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).