tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)

C98H74Ir6N12O11S3-6 — CID 157089683

About tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)

tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene) (PubChem CID 157089683) has the molecular formula C98H74Ir6N12O11S3-6 and a molecular weight of 2845.25 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene).

Molecular Properties

• Compound Name: tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)
• PubChem CID: 157089683
• Molecular Formula: C98H74Ir6N12O11S3-6
• Molecular Weight: 2845.25 g/mol
• Exact Mass: 2848.26
• IUPAC Name: tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cnc2c(c1)oc1ccc3cc[n-]c3c12.c1cnc2c(c1)oc1ccc3cc[n-]c3c12.c1cnc2c(c1)oc1ccc3cc[n-]c3c12.c1cnc2c(c1)sc1ccc3cc[n-]c3c12.c1cnc2c(c1)sc1ccc3cc[n-]c3c12.c1cnc2c(c1)sc1ccc3cc[n-]c3c12
• InChI: InChI=1S/3C13H7N2O.3C13H7N2S.4C5H8O2.6Ir/c6*1-2-10-13(14-6-1)11-9(16-10)4-3-8-5-7-15-12(8)11;4*1-4(6)3-5(2)7;;;;;;/h6*1-7H;4*3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: XFLMPOHOAOYTHX-UHFFFAOYSA-N
• XLogP: 24.09
• TPSA: 350.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2845.25
LogP ≤ 5	24.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)?

The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene) (CID 157089683) is tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene).

What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)?

The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cnc2c(c1)oc1ccc3cc[n-]c3c12.c1cnc2c(c1)oc1ccc3cc[n-]c3c12.c1cnc2c(c1)oc1ccc3cc[n-]c3c12.c1cnc2c(c1)sc1ccc3cc[n-]c3c12.c1cnc2c(c1)sc1ccc3cc[n-]c3c12.c1cnc2c(c1)sc1ccc3cc[n-]c3c12.

What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)?

The InChIKey is XFLMPOHOAOYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H7N2O.3C13H7N2S.4C5H8O2.6Ir/c6*1-2-10-13(14-6-1)11-9(16-10)4-3-8-5-7-15-12(8)11;4*1-4(6)3-5(2)7;;;;;;/h6*1-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.

What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene)?

tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene) has a molecular weight of 2845.25 g/mol, XLogP of 24.09, 4 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);tris(10-oxa-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene);tris(10-thia-15-aza-3-azanidatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11(16),12,14-heptaene) is sourced from PubChem (CID 157089683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).