CID 170658526

C82H94IrN2O2S2-2 — CID 170658526

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Sc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Sc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NS.C33H32NS.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i14D;15D;;
InChIKeyAEFJEZSHBWBTET-YKRAAFDYSA-N
MW1398.03 g/mol
LogP24.26
Rot. Bonds11

About CID 170658526

CID 170658526 (PubChem CID 170658526) has the molecular formula C82H94IrN2O2S2-2 and a molecular weight of 1398.03 g/mol.

Molecular Properties

Compound NameCID 170658526
PubChem CID170658526
Molecular FormulaC82H94IrN2O2S2-2
Molecular Weight1398.03 g/mol
Exact Mass1397.65
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Sc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Sc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NS.C33H32NS.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i14D;15D;;
InChIKeyAEFJEZSHBWBTET-YKRAAFDYSA-N
XLogP24.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.03
LogP ≤ 524.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 170658853
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CID 170659163
CID 170658484
CID 170658484
CID 170659169
CID 170659169
CID 170659221
CID 170659221
CID 170659204
CID 170659204
CID 168733230
CID 168733230
CID 170658869
CID 170658869
CID 170658986
CID 170658986
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CID 170658904

Frequently Asked Questions

What is the IUPAC name of CID 170658526?
The IUPAC name of CID 170658526 (CID 170658526) is not available.
What is the SMILES notation for CID 170658526?
The canonical SMILES for CID 170658526 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Sc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Sc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir].
What is the InChIKey of CID 170658526?
The InChIKey is AEFJEZSHBWBTET-YKRAAFDYSA-N. The full InChI is InChI=1S/C34H34NS.C33H32NS.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i14D;15D;;.
What are the key properties of CID 170658526?
CID 170658526 has a molecular weight of 1398.03 g/mol, XLogP of 24.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658526 is sourced from PubChem (CID 170658526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).