6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H48IrNO2S- — CID 167354968

About 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 167354968) has the molecular formula C43H48IrNO2S- and a molecular weight of 835.15 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 167354968
• Molecular Formula: C43H48IrNO2S-
• Molecular Weight: 835.15 g/mol
• Exact Mass: 835.30
• IUPAC Name: 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c3c4ccccc4sc3c2c1.[Ir]
• InChI: InChI=1S/C30H24NS.C13H24O2.Ir/c1-18-13-14-25-23(15-18)29-27(22-11-7-8-12-26(22)32-29)28(31-25)20-16-19-9-5-6-10-21(19)24(17-20)30(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15,17H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: OGNIPXBTUNXJPJ-DZTQYQPZSA-N
• XLogP: 12.70
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.15
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 167354968) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c3c4ccccc4sc3c2c1.[Ir].

What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is OGNIPXBTUNXJPJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H24NS.C13H24O2.Ir/c1-18-13-14-25-23(15-18)29-27(22-11-7-8-12-26(22)32-29)28(31-25)20-16-19-9-5-6-10-21(19)24(17-20)30(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15,17H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 835.15 g/mol, XLogP of 12.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 167354968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).