6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C28H36IrNO2Si2- — CID 162488836

About 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 162488836) has the molecular formula C28H36IrNO2Si2- and a molecular weight of 666.99 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 162488836
• Molecular Formula: C28H36IrNO2Si2-
• Molecular Weight: 666.99 g/mol
• Exact Mass: 667.19
• IUPAC Name: 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3cc4c(cc23)[Si](C)(C)CC[Si]4(C)C)cc(C)c1.[Ir]
• InChI: InChI=1S/C23H28NSi2.C5H8O2.Ir/c1-16-11-17(2)13-19(12-16)23-20-15-22-21(14-18(20)7-8-24-23)25(3,4)9-10-26(22,5)6;1-4(6)3-5(2)7;/h7-8,11-12,14-15H,9-10H2,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: ZRIFVWFKAYCXRR-LWFKIUJUSA-N
• XLogP: 6.20
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.99
LogP ≤ 5	6.20
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 162488836) is 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3cc4c(cc23)[Si](C)(C)CC[Si]4(C)C)cc(C)c1.[Ir].

What is the InChIKey of 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is ZRIFVWFKAYCXRR-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H28NSi2.C5H8O2.Ir/c1-16-11-17(2)13-19(12-16)23-20-15-22-21(14-18(20)7-8-24-23)25(3,4)9-10-26(22,5)6;1-4(6)3-5(2)7;/h7-8,11-12,14-15H,9-10H2,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 666.99 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 162488836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).