CID 162074991

C75H56F3Ir2N8O5S- — CID 162074991

IUPAC—
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[OH3+].[OH3+].[c-]1cccc2c3cccc4c5ccccc5n5c6ccccc6nc5n(c12)c34.c1ccc2c(c1)nc1n2c2ccccc2c2cccc3c4ccccc4n1c23
InChIInChI=1S/C25H15N3.C25H14N3.2C12H10N.CHF3O3S.2Ir.2H2O/c2*1-4-13-21-16(8-1)18-10-7-11-19-17-9-2-5-14-22(17)28(24(18)19)25-26-20-12-3-6-15-23(20)27(21)25;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;;;;/h1-15H;1-13,15H;2*2-5,7-9H,1H3;(H,5,6,7);;;2*1H2/q;3*-1;;;;;/p+2
InChIKeyBJZRQXDUYXAFNG-UHFFFAOYSA-P
MW1622.82 g/mol
LogP16.46
Rot. Bonds2

About CID 162074991

CID 162074991 (PubChem CID 162074991) has the molecular formula C75H56F3Ir2N8O5S- and a molecular weight of 1622.82 g/mol.

Molecular Properties

Compound NameCID 162074991
PubChem CID162074991
Molecular FormulaC75H56F3Ir2N8O5S-
Molecular Weight1622.82 g/mol
Exact Mass1623.33
IUPAC Name—
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[OH3+].[OH3+].[c-]1cccc2c3cccc4c5ccccc5n5c6ccccc6nc5n(c12)c34.c1ccc2c(c1)nc1n2c2ccccc2c2cccc3c4ccccc4n1c23
InChIInChI=1S/C25H15N3.C25H14N3.2C12H10N.CHF3O3S.2Ir.2H2O/c2*1-4-13-21-16(8-1)18-10-7-11-19-17-9-2-5-14-22(17)28(24(18)19)25-26-20-12-3-6-15-23(20)27(21)25;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;;;;/h1-15H;1-13,15H;2*2-5,7-9H,1H3;(H,5,6,7);;;2*1H2/q;3*-1;;;;;/p+2
InChIKeyBJZRQXDUYXAFNG-UHFFFAOYSA-P
XLogP16.46
TPSA189.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001622.82
LogP ≤ 516.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 169309312
CID 169309312
iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
CID 176796323
CID 164796091
CID 164796091
CID 169309459
CID 169309459
CID 164795970
CID 164795970
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444
CID 164796203
CID 164796203
CID 169309364
CID 169309364
CID 164796295
CID 164796295
8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
CID 176796365
CID 164805417
CID 164805417
CID 164795810
CID 164795810

Frequently Asked Questions

What is the IUPAC name of CID 162074991?
The IUPAC name of CID 162074991 (CID 162074991) is not available.
What is the SMILES notation for CID 162074991?
The canonical SMILES for CID 162074991 is Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[OH3+].[OH3+].[c-]1cccc2c3cccc4c5ccccc5n5c6ccccc6nc5n(c12)c34.c1ccc2c(c1)nc1n2c2ccccc2c2cccc3c4ccccc4n1c23.
What is the InChIKey of CID 162074991?
The InChIKey is BJZRQXDUYXAFNG-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H15N3.C25H14N3.2C12H10N.CHF3O3S.2Ir.2H2O/c2*1-4-13-21-16(8-1)18-10-7-11-19-17-9-2-5-14-22(17)28(24(18)19)25-26-20-12-3-6-15-23(20)27(21)25;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;;;;/h1-15H;1-13,15H;2*2-5,7-9H,1H3;(H,5,6,7);;;2*1H2/q;3*-1;;;;;/p+2.
What are the key properties of CID 162074991?
CID 162074991 has a molecular weight of 1622.82 g/mol, XLogP of 16.46, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162074991 is sourced from PubChem (CID 162074991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).