1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C22H19IrNO2S — CID 58400302

About 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58400302) has the molecular formula C22H19IrNO2S and a molecular weight of 553.68 g/mol. Its IUPAC name is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

• Compound Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• PubChem CID: 58400302
• Molecular Formula: C22H19IrNO2S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 554.08
• IUPAC Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• SMILES: [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12
• InChI: InChI=1S/C17H10NS.C5H8O2.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h1-10H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-
• InChIKey: PCXOXCHPKGKPLV-LWFKIUJUSA-O
• XLogP: 5.93
• TPSA: 54.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.93
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58400302) is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

What is the SMILES notation for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The canonical SMILES for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12.

What is the InChIKey of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The InChIKey is PCXOXCHPKGKPLV-LWFKIUJUSA-O. The full InChI is InChI=1S/C17H10NS.C5H8O2.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h1-10H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.

What are the key properties of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 553.68 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58400302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).