CID 170659221

C45H60IrNO2S- — CID 170659221

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2cc(C([2H])([2H])[2H])ccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C30H32NS.C15H28O2.Ir/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-14H,16-17H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i1D3,10D,11D;;
InChIKeyTVQVXUMOSHOOHC-AHORJLKISA-N
MW876.29 g/mol
LogP13.45
Rot. Bonds10

About CID 170659221

CID 170659221 (PubChem CID 170659221) has the molecular formula C45H60IrNO2S- and a molecular weight of 876.29 g/mol.

Molecular Properties

Compound NameCID 170659221
PubChem CID170659221
Molecular FormulaC45H60IrNO2S-
Molecular Weight876.29 g/mol
Exact Mass876.43
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2cc(C([2H])([2H])[2H])ccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C30H32NS.C15H28O2.Ir/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-14H,16-17H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i1D3,10D,11D;;
InChIKeyTVQVXUMOSHOOHC-AHORJLKISA-N
XLogP13.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.29
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

CID 170659169
CID 170659169
CID 170658853
CID 170658853
CID 170658526
CID 170658526
CID 168732842
CID 168732842
CID 172545523
CID 172545523
CID 170658484
CID 170658484
CID 167365938
CID 167365938
CID 170659163
CID 170659163
CID 168733230
CID 168733230
CID 170659204
CID 170659204
CID 170658904
CID 170658904
10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 166496693

Frequently Asked Questions

What is the IUPAC name of CID 170659221?
The IUPAC name of CID 170659221 (CID 170659221) is not available.
What is the SMILES notation for CID 170659221?
The canonical SMILES for CID 170659221 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2cc(C([2H])([2H])[2H])ccc2c1CC(C)(C)C.[Ir].
What is the InChIKey of CID 170659221?
The InChIKey is TVQVXUMOSHOOHC-AHORJLKISA-N. The full InChI is InChI=1S/C30H32NS.C15H28O2.Ir/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-14H,16-17H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i1D3,10D,11D;;.
What are the key properties of CID 170659221?
CID 170659221 has a molecular weight of 876.29 g/mol, XLogP of 13.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170659221 is sourced from PubChem (CID 170659221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).