16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C52H64IrNO2S- — CID 170678383

IUPAC16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1c([2H])c([2H])c2c(C(C)(C)C)c([2H])c(-c3cc4c(ccc5c6cc7c(cc6sc45)C(C)(C)CCC7(C)C)cn3)[c-]c2c1[2H].[Ir]
InChIInChI=1S/C37H36NS.C15H28O2.Ir/c1-35(2,3)29-17-24(16-22-10-8-9-11-25(22)29)32-19-27-23(21-38-32)12-13-26-28-18-30-31(20-33(28)39-34(26)27)37(6,7)15-14-36(30,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,17-21H,14-15H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i8D,9D,10D,11D,17D;;
InChIKeyYWZRKAKEDMJIQS-MIVRZNGJSA-N
MW964.40 g/mol
LogP15.52
Rot. Bonds8

About 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 170678383) has the molecular formula C52H64IrNO2S- and a molecular weight of 964.40 g/mol. Its IUPAC name is 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID170678383
Molecular FormulaC52H64IrNO2S-
Molecular Weight964.40 g/mol
Exact Mass964.46
IUPAC Name16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1c([2H])c([2H])c2c(C(C)(C)C)c([2H])c(-c3cc4c(ccc5c6cc7c(cc6sc45)C(C)(C)CCC7(C)C)cn3)[c-]c2c1[2H].[Ir]
InChIInChI=1S/C37H36NS.C15H28O2.Ir/c1-35(2,3)29-17-24(16-22-10-8-9-11-25(22)29)32-19-27-23(21-38-32)12-13-26-28-18-30-31(20-33(28)39-34(26)27)37(6,7)15-14-36(30,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,17-21H,14-15H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i8D,9D,10D,11D,17D;;
InChIKeyYWZRKAKEDMJIQS-MIVRZNGJSA-N
XLogP15.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.40
LogP ≤ 515.52
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'}

Analyze 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium with MolForge

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Related Compounds

18-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14(19),15,17,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 170678288
17-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678553
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170679302
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170679295
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-thieno[3,2-c]pyridin-6-ylthieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718297
16-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-3,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581182
15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678990
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 176779843
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164702989
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;iridium
CID 166018618

Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 170678383) is 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1c([2H])c([2H])c2c(C(C)(C)C)c([2H])c(-c3cc4c(ccc5c6cc7c(cc6sc45)C(C)(C)CCC7(C)C)cn3)[c-]c2c1[2H].[Ir].
What is the InChIKey of 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is YWZRKAKEDMJIQS-MIVRZNGJSA-N. The full InChI is InChI=1S/C37H36NS.C15H28O2.Ir/c1-35(2,3)29-17-24(16-22-10-8-9-11-25(22)29)32-19-27-23(21-38-32)12-13-26-28-18-30-31(20-33(28)39-34(26)27)37(6,7)15-14-36(30,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,17-21H,14-15H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i8D,9D,10D,11D,17D;;.
What are the key properties of 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 964.40 g/mol, XLogP of 15.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 170678383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).