(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium

C54H74IrNO2S- — CID 162458704

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium (PubChem CID 162458704) has the molecular formula C54H74IrNO2S- and a molecular weight of 993.47 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium
• PubChem CID: 162458704
• Molecular Formula: C54H74IrNO2S-
• Molecular Weight: 993.47 g/mol
• Exact Mass: 993.51
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(-c2c3sc4c(C5C(C)(C)CC(C)(C)CC5(C)C)cccc4c3cc[n+]2[CH2-])cc(C(C)(CC)CC)c2ccccc12.[Ir]
• InChI: InChI=1S/C41H50NS.C13H24O2.Ir/c1-12-41(10,13-2)33-23-32(26(3)27-17-14-15-18-28(27)33)34-36-30(21-22-42(34)11)29-19-16-20-31(35(29)43-36)37-39(6,7)24-38(4,5)25-40(37,8)9;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h14-23,37H,3,11-13,24-25H2,1-2,4-10H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: LPRUQMABAKRUGG-DZTQYQPZSA-N
• XLogP: 15.89
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.47
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium (CID 162458704) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(-c2c3sc4c(C5C(C)(C)CC(C)(C)CC5(C)C)cccc4c3cc[n+]2[CH2-])cc(C(C)(CC)CC)c2ccccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

The InChIKey is LPRUQMABAKRUGG-DZTQYQPZSA-N. The full InChI is InChI=1S/C41H50NS.C13H24O2.Ir/c1-12-41(10,13-2)33-23-32(26(3)27-17-14-15-18-28(27)33)34-36-30(21-22-42(34)11)29-19-16-20-31(35(29)43-36)37-39(6,7)24-38(4,5)25-40(37,8)9;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h14-23,37H,3,11-13,24-25H2,1-2,4-10H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium has a molecular weight of 993.47 g/mol, XLogP of 15.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium is sourced from PubChem (CID 162458704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).