bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium

C41H34IrN4O6S2-2 — CID 59116204

About bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59116204) has the molecular formula C41H34IrN4O6S2-2 and a molecular weight of 935.10 g/mol. Its IUPAC name is bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 59116204
• Molecular Formula: C41H34IrN4O6S2-2
• Molecular Weight: 935.10 g/mol
• Exact Mass: 935.16
• IUPAC Name: bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir]
• InChI: InChI=1S/2C18H13N2O2S.C5H8O2.Ir/c2*1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-4(6)3-5(2)7;/h2*3-8,10H,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: OQKVKMNTOCLWNI-DVACKJPTSA-N
• XLogP: 8.91
• TPSA: 129.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.10
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59116204) is bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].

What is the InChIKey of bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is OQKVKMNTOCLWNI-DVACKJPTSA-N. The full InChI is InChI=1S/2C18H13N2O2S.C5H8O2.Ir/c2*1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-4(6)3-5(2)7;/h2*3-8,10H,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium?

bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 935.10 g/mol, XLogP of 8.91, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59116204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).