(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

C45H48IrNO2S2- — CID 171423633

About (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

(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 (PubChem CID 171423633) has the molecular formula C45H48IrNO2S2- and a molecular weight of 891.23 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171423633
• Molecular Formula: C45H48IrNO2S2-
• Molecular Weight: 891.23 g/mol
• Exact Mass: 891.28
• IUPAC Name: (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
• SMILES: CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c4c3sc3ccccc34)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C32H24NS2.C13H24O2.Ir/c1-32(2,3)18-19-12-13-22-23-14-15-33-29(31(23)35-27(22)16-19)25-17-20-8-4-5-9-21(20)28-24-10-6-7-11-26(24)34-30(25)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-16H,18H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: TUWKUHXIEYJMQQ-DZTQYQPZSA-N
• XLogP: 13.89
• TPSA: 50.19 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	891.23
LogP ≤ 5	13.89
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c4c3sc3ccccc34)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of (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?

The InChIKey is TUWKUHXIEYJMQQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H24NS2.C13H24O2.Ir/c1-32(2,3)18-19-12-13-22-23-14-15-33-29(31(23)35-27(22)16-19)25-17-20-8-4-5-9-21(20)28-24-10-6-7-11-26(24)34-30(25)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-16H,18H2,1-3H3;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;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium?

(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 has a molecular weight of 891.23 g/mol, XLogP of 13.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171423633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).