2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C34H32IrNO2S- — CID 168815621

About 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 168815621) has the molecular formula C34H32IrNO2S- and a molecular weight of 710.92 g/mol. Its IUPAC name is 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 168815621
• Molecular Formula: C34H32IrNO2S-
• Molecular Weight: 710.92 g/mol
• Exact Mass: 711.18
• IUPAC Name: 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccccc34)nc2c1.[Ir]
• InChI: InChI=1S/C29H24NS.C5H8O2.Ir/c1-16-13-17(2)25-18(3)15-22(30-23(25)14-16)19-10-8-11-21-26(19)29(4,5)27-20-9-6-7-12-24(20)31-28(21)27;1-4(6)3-5(2)7;/h6-9,11-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: DIXUVEGISPNOGV-LWFKIUJUSA-N
• XLogP: 9.18
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	9.18
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 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 168815621) is 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccccc34)nc2c1.[Ir].

What is the InChIKey of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is DIXUVEGISPNOGV-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H24NS.C5H8O2.Ir/c1-16-13-17(2)25-18(3)15-22(30-23(25)14-16)19-10-8-11-21-26(19)29(4,5)27-20-9-6-7-12-24(20)31-28(21)27;1-4(6)3-5(2)7;/h6-9,11-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 710.92 g/mol, XLogP of 9.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 168815621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).