CID 158807402

C81H57F5Ir5N7S2-5 — CID 158807402

IUPAC—
SMILESCC1(C)c2cccnc2-c2[c-]ccc3cc(C(F)(F)F)c1n23.CC1(C)c2cccnc2-c2[c-]ccc3ccc1n23.CC1(C)c2cs[c-]c2-c2nccc3cccc1c23.CC1(C)c2sc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cccnc2-c2[c-]ccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H12F3N2.C16H8F2N.C16H13N2.2C16H12NS.5Ir/c1-16(2)11-6-4-8-21-14(11)13-7-3-5-10-9-12(17(18,19)20)15(16)22(10)13;17-16(18)12-7-2-5-10-4-1-6-11(14(10)12)15-13(16)8-3-9-19-15;1-16(2)12-6-4-10-17-15(12)13-7-3-5-11-8-9-14(16)18(11)13;1-16(2)12-5-3-4-10-6-8-17-14(13(10)12)11-7-9-18-15(11)16;1-16(2)12-5-3-4-10-6-7-17-15(14(10)12)11-8-18-9-13(11)16;;;;;/h3-6,8-9H,1-2H3;1-5,7-9H;3-6,8-10H,1-2H3;3-6,8-9H,1-2H3;3-7,9H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyKLYHSNJTQONJNF-UHFFFAOYSA-N
MW2248.60 g/mol
LogP20.85
Rot. Bonds

About CID 158807402

CID 158807402 (PubChem CID 158807402) has the molecular formula C81H57F5Ir5N7S2-5 and a molecular weight of 2248.60 g/mol.

Molecular Properties

Compound NameCID 158807402
PubChem CID158807402
Molecular FormulaC81H57F5Ir5N7S2-5
Molecular Weight2248.60 g/mol
Exact Mass2251.22
IUPAC Name—
SMILESCC1(C)c2cccnc2-c2[c-]ccc3cc(C(F)(F)F)c1n23.CC1(C)c2cccnc2-c2[c-]ccc3ccc1n23.CC1(C)c2cs[c-]c2-c2nccc3cccc1c23.CC1(C)c2sc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cccnc2-c2[c-]ccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H12F3N2.C16H8F2N.C16H13N2.2C16H12NS.5Ir/c1-16(2)11-6-4-8-21-14(11)13-7-3-5-10-9-12(17(18,19)20)15(16)22(10)13;17-16(18)12-7-2-5-10-4-1-6-11(14(10)12)15-13(16)8-3-9-19-15;1-16(2)12-6-4-10-17-15(12)13-7-3-5-11-8-9-14(16)18(11)13;1-16(2)12-5-3-4-10-6-8-17-14(13(10)12)11-7-9-18-15(11)16;1-16(2)12-5-3-4-10-6-7-17-15(14(10)12)11-8-18-9-13(11)16;;;;;/h3-6,8-9H,1-2H3;1-5,7-9H;3-6,8-10H,1-2H3;3-6,8-9H,1-2H3;3-7,9H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyKLYHSNJTQONJNF-UHFFFAOYSA-N
XLogP20.85
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002248.60
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158807402?
The IUPAC name of CID 158807402 (CID 158807402) is not available.
What is the SMILES notation for CID 158807402?
The canonical SMILES for CID 158807402 is CC1(C)c2cccnc2-c2[c-]ccc3cc(C(F)(F)F)c1n23.CC1(C)c2cccnc2-c2[c-]ccc3ccc1n23.CC1(C)c2cs[c-]c2-c2nccc3cccc1c23.CC1(C)c2sc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cccnc2-c2[c-]ccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158807402?
The InChIKey is KLYHSNJTQONJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N2.C16H8F2N.C16H13N2.2C16H12NS.5Ir/c1-16(2)11-6-4-8-21-14(11)13-7-3-5-10-9-12(17(18,19)20)15(16)22(10)13;17-16(18)12-7-2-5-10-4-1-6-11(14(10)12)15-13(16)8-3-9-19-15;1-16(2)12-6-4-10-17-15(12)13-7-3-5-11-8-9-14(16)18(11)13;1-16(2)12-5-3-4-10-6-8-17-14(13(10)12)11-7-9-18-15(11)16;1-16(2)12-5-3-4-10-6-7-17-15(14(10)12)11-8-18-9-13(11)16;;;;;/h3-6,8-9H,1-2H3;1-5,7-9H;3-6,8-10H,1-2H3;3-6,8-9H,1-2H3;3-7,9H,1-2H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 158807402?
CID 158807402 has a molecular weight of 2248.60 g/mol, XLogP of 20.85, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158807402 is sourced from PubChem (CID 158807402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).