4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium

C27H29IrN2O2S- — CID 153428557

About 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 153428557) has the molecular formula C27H29IrN2O2S- and a molecular weight of 637.83 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 153428557
• Molecular Formula: C27H29IrN2O2S-
• Molecular Weight: 637.83 g/mol
• Exact Mass: 638.16
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2ncnc3c2sc2cc(CC(C)C)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H21N2S.C5H8O2.Ir/c1-13(2)7-16-5-6-18-19(11-16)25-22-20(23-12-24-21(18)22)17-9-14(3)8-15(4)10-17;1-4(6)3-5(2)7;/h5-6,8-9,11-13H,7H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: BJZPWYMDUFTEJU-LWFKIUJUSA-N
• XLogP: 7.16
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	7.16
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 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 153428557) is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2ncnc3c2sc2cc(CC(C)C)ccc23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is BJZPWYMDUFTEJU-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H21N2S.C5H8O2.Ir/c1-13(2)7-16-5-6-18-19(11-16)25-22-20(23-12-24-21(18)22)17-9-14(3)8-15(4)10-17;1-4(6)3-5(2)7;/h5-6,8-9,11-13H,7H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium?

4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 637.83 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 153428557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).