6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C45H55IrN2O2S- — CID 176865293

About 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 176865293) has the molecular formula C45H55IrN2O2S- and a molecular weight of 881.24 g/mol. Its IUPAC name is 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 176865293
• Molecular Formula: C45H55IrN2O2S-
• Molecular Weight: 881.24 g/mol
• Exact Mass: 881.37
• IUPAC Name: 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc(-c2ncnc3c4c(sc23)-c2cc(CC(C)(C)C)ccc2C4(C)C)[c-]c2cc(C)c(C)cc12.[Ir]
• InChI: InChI=1S/C32H31N2S.C13H24O2.Ir/c1-18-12-21-9-10-22(15-23(21)13-19(18)2)27-30-28(34-17-33-27)26-29(35-30)24-14-20(16-31(3,4)5)8-11-25(24)32(26,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,17H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i9D
• InChIKey: VSGQIBVFJYFJEK-XZECBRMCSA-N
• XLogP: 12.69
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.24
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 176865293) is 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc(-c2ncnc3c4c(sc23)-c2cc(CC(C)(C)C)ccc2C4(C)C)[c-]c2cc(C)c(C)cc12.[Ir].

What is the InChIKey of 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is VSGQIBVFJYFJEK-XZECBRMCSA-N. The full InChI is InChI=1S/C32H31N2S.C13H24O2.Ir/c1-18-12-21-9-10-22(15-23(21)13-19(18)2)27-30-28(34-17-33-27)26-29(35-30)24-14-20(16-31(3,4)5)8-11-25(24)32(26,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,17H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i9D;;.

What are the key properties of 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 881.24 g/mol, XLogP of 12.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 176865293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).