CID 158320320

C105H78F4Ir6N10-6 — CID 158320320

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2cnc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ncc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c2c(c1C)C(C)(C)c1cccc3ccnc-2c13.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.FC1(F)c2cnc[c-]c2-c2nccc3cncc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H18N.C19H15FN.C18H13FN.2C17H13N2.C14H6F2N3.6Ir/c1-12-8-9-15-18(13(12)2)20(3,4)16-7-5-6-14-10-11-21-19(15)17(14)16;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-17(2)13-7-3-5-11-8-10-18-15(14(11)13)12-6-4-9-19-16(12)17;1-17(2)13-5-3-4-11-6-9-19-16(15(11)13)12-7-8-18-10-14(12)17;15-14(16)10-6-17-3-2-9(10)13-12-8(1-4-19-13)5-18-7-11(12)14;;;;;;/h5-8,10-11H,1-4H3;4-7,9-10H,1-3H3;3-5,7-10H,1-2H3;3-5,7-10H,1-2H3;3-6,8-10H,1-2H3;1,3-7H;;;;;;/q6*-1;;;;;;
InChIKeyQNESDMKSWYEZQZ-UHFFFAOYSA-N
MW2709.14 g/mol
LogP24.63
Rot. Bonds

About CID 158320320

CID 158320320 (PubChem CID 158320320) has the molecular formula C105H78F4Ir6N10-6 and a molecular weight of 2709.14 g/mol.

Molecular Properties

Compound NameCID 158320320
PubChem CID158320320
Molecular FormulaC105H78F4Ir6N10-6
Molecular Weight2709.14 g/mol
Exact Mass2712.42
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2cnc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ncc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c2c(c1C)C(C)(C)c1cccc3ccnc-2c13.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.FC1(F)c2cnc[c-]c2-c2nccc3cncc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H18N.C19H15FN.C18H13FN.2C17H13N2.C14H6F2N3.6Ir/c1-12-8-9-15-18(13(12)2)20(3,4)16-7-5-6-14-10-11-21-19(15)17(14)16;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-17(2)13-7-3-5-11-8-10-18-15(14(11)13)12-6-4-9-19-16(12)17;1-17(2)13-5-3-4-11-6-9-19-16(15(11)13)12-7-8-18-10-14(12)17;15-14(16)10-6-17-3-2-9(10)13-12-8(1-4-19-13)5-18-7-11(12)14;;;;;;/h5-8,10-11H,1-4H3;4-7,9-10H,1-3H3;3-5,7-10H,1-2H3;3-5,7-10H,1-2H3;3-6,8-10H,1-2H3;1,3-7H;;;;;;/q6*-1;;;;;;
InChIKeyQNESDMKSWYEZQZ-UHFFFAOYSA-N
XLogP24.63
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002709.14
LogP ≤ 524.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 158320320 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 158320320?
The IUPAC name of CID 158320320 (CID 158320320) is not available.
What is the SMILES notation for CID 158320320?
The canonical SMILES for CID 158320320 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2cnc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ncc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c2c(c1C)C(C)(C)c1cccc3ccnc-2c13.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.FC1(F)c2cnc[c-]c2-c2nccc3cncc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158320320?
The InChIKey is QNESDMKSWYEZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C19H15FN.C18H13FN.2C17H13N2.C14H6F2N3.6Ir/c1-12-8-9-15-18(13(12)2)20(3,4)16-7-5-6-14-10-11-21-19(15)17(14)16;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-17(2)13-7-3-5-11-8-10-18-15(14(11)13)12-6-4-9-19-16(12)17;1-17(2)13-5-3-4-11-6-9-19-16(15(11)13)12-7-8-18-10-14(12)17;15-14(16)10-6-17-3-2-9(10)13-12-8(1-4-19-13)5-18-7-11(12)14;;;;;;/h5-8,10-11H,1-4H3;4-7,9-10H,1-3H3;3-5,7-10H,1-2H3;3-5,7-10H,1-2H3;3-6,8-10H,1-2H3;1,3-7H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 158320320?
CID 158320320 has a molecular weight of 2709.14 g/mol, XLogP of 24.63, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158320320 is sourced from PubChem (CID 158320320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).