tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)

C105H77Ir5N10O10S3-5 — CID 157265223

About tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)

tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene) (PubChem CID 157265223) has the molecular formula C105H77Ir5N10O10S3-5 and a molecular weight of 2696.12 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene).

Molecular Properties

• Compound Name: tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)
• PubChem CID: 157265223
• Molecular Formula: C105H77Ir5N10O10S3-5
• Molecular Weight: 2696.12 g/mol
• Exact Mass: 2698.32
• IUPAC Name: tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)
• 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].c1ccc2c(c1)[n-]c1c2ccc2oc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2oc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2sc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2sc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2sc3cccnc3c21
• InChI: InChI=1S/2C17H9N2O.3C17H9N2S.4C5H8O2.5Ir/c5*1-2-5-12-10(4-1)11-7-8-13-15(16(11)19-12)17-14(20-13)6-3-9-18-17;4*1-4(6)3-5(2)7;;;;;/h5*1-9H;4*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: XGDCOCNHGVEMNV-UHFFFAOYSA-N
• XLogP: 26.76
• TPSA: 310.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2696.12
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)?

The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene) (CID 157265223) is tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene).

What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)?

The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene) 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].c1ccc2c(c1)[n-]c1c2ccc2oc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2oc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2sc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2sc3cccnc3c21.c1ccc2c(c1)[n-]c1c2ccc2sc3cccnc3c21.

What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)?

The InChIKey is XGDCOCNHGVEMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H9N2O.3C17H9N2S.4C5H8O2.5Ir/c5*1-2-5-12-10(4-1)11-7-8-13-15(16(11)19-12)17-14(20-13)6-3-9-18-17;4*1-4(6)3-5(2)7;;;;;/h5*1-9H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.

What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene)?

tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene) has a molecular weight of 2696.12 g/mol, XLogP of 26.76, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(9-oxa-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene);tris(9-thia-4-aza-20-azanidapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene) is sourced from PubChem (CID 157265223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).