CID 170659169

C73H88IrN2O2S2-2 — CID 170659169

IUPAC—
SMILESCCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C30H32NS.C29H30NS.C14H26O2.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;1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h8-14H,16-17H2,1-7H3;7-14H,16-17H2,1-6H3;10-11,15H,6-9H2,1-5H3;/q2*-1;;/b;;12-10-;/i10D,11D;11D,12D;;
InChIKeyCCZMZTGRBDQEPK-RFUVNSTMSA-N
MW1285.89 g/mol
LogP21.56
Rot. Bonds11

About CID 170659169

CID 170659169 (PubChem CID 170659169) has the molecular formula C73H88IrN2O2S2-2 and a molecular weight of 1285.89 g/mol.

Molecular Properties

Compound NameCID 170659169
PubChem CID170659169
Molecular FormulaC73H88IrN2O2S2-2
Molecular Weight1285.89 g/mol
Exact Mass1285.62
IUPAC Name—
SMILESCCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C30H32NS.C29H30NS.C14H26O2.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;1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h8-14H,16-17H2,1-7H3;7-14H,16-17H2,1-6H3;10-11,15H,6-9H2,1-5H3;/q2*-1;;/b;;12-10-;/i10D,11D;11D,12D;;
InChIKeyCCZMZTGRBDQEPK-RFUVNSTMSA-N
XLogP21.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.89
LogP ≤ 521.56
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'}

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Related Compounds

CID 170659221
CID 170659221
CID 170658853
CID 170658853
CID 170658526
CID 170658526
CID 167365938
CID 167365938
CID 168732842
CID 168732842
CID 170658729
CID 170658729
CID 170658587
CID 170658587
CID 172545523
CID 172545523
CID 170658986
CID 170658986
CID 170659204
CID 170659204
(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium
CID 176851677
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633

Frequently Asked Questions

What is the IUPAC name of CID 170659169?
The IUPAC name of CID 170659169 (CID 170659169) is not available.
What is the SMILES notation for CID 170659169?
The canonical SMILES for CID 170659169 is CCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Sc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir].
What is the InChIKey of CID 170659169?
The InChIKey is CCZMZTGRBDQEPK-RFUVNSTMSA-N. The full InChI is InChI=1S/C30H32NS.C29H30NS.C14H26O2.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;1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h8-14H,16-17H2,1-7H3;7-14H,16-17H2,1-6H3;10-11,15H,6-9H2,1-5H3;/q2*-1;;/b;;12-10-;/i10D,11D;11D,12D;;.
What are the key properties of CID 170659169?
CID 170659169 has a molecular weight of 1285.89 g/mol, XLogP of 21.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170659169 is sourced from PubChem (CID 170659169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).