tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one

C117H98Ir4N4O12-4 — CID 157236115

About tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one

tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one (PubChem CID 157236115) has the molecular formula C117H98Ir4N4O12-4 and a molecular weight of 2537.05 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one.

Molecular Properties

• Compound Name: tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one
• PubChem CID: 157236115
• Molecular Formula: C117H98Ir4N4O12-4
• Molecular Weight: 2537.05 g/mol
• Exact Mass: 2538.67
• IUPAC Name: tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one
• 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.[2H]C([2H])([2H])c1[c-]c(-c2nccc3c4c(ccc23)C(=O)c2ccc(C([2H])([2H])[2H])cc2-4)cc(C)c1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3cc4c(cc23)-c2cc(C)ccc2C4=O)cc(C)c1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3cc4c(cc23)C(=O)c2ccc(C)cc2-4)cc(C)c1.[2H]c1[c-]c(-c2nccc3c4c(ccc23)C(=O)c2ccccc2-4)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C25H18NO.C22H12NO.4C5H8O2.4Ir/c1-14-4-5-19-21(11-14)22-13-20-17(12-23(22)25(19)27)6-7-26-24(20)18-9-15(2)8-16(3)10-18;1-14-4-5-19-21(11-14)22-12-17-6-7-26-24(20(17)13-23(22)25(19)27)18-9-15(2)8-16(3)10-18;1-14-4-5-20-22(13-14)23-18-8-9-26-24(17-11-15(2)10-16(3)12-17)19(18)6-7-21(23)25(20)27;24-22-18-9-5-4-8-15(18)20-16-12-13-23-21(14-6-2-1-3-7-14)17(16)10-11-19(20)22;4*1-4(6)3-5(2)7;;;;/h2*4-9,11-13H,1-3H3;4-11,13H,1-3H3;1-6,8-13H;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/i2*3D3;1D3,3D3;1D,2D,3D,6D
• InChIKey: IORGBPYJQINUNZ-XYYRHKMSSA-N
• XLogP: 26.57
• TPSA: 269.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2537.05
LogP ≤ 5	26.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one?

The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one (CID 157236115) is tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one.

What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one?

The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one 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.[2H]C([2H])([2H])c1[c-]c(-c2nccc3c4c(ccc23)C(=O)c2ccc(C([2H])([2H])[2H])cc2-4)cc(C)c1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3cc4c(cc23)-c2cc(C)ccc2C4=O)cc(C)c1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3cc4c(cc23)C(=O)c2ccc(C)cc2-4)cc(C)c1.[2H]c1[c-]c(-c2nccc3c4c(ccc23)C(=O)c2ccccc2-4)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one?

The InChIKey is IORGBPYJQINUNZ-XYYRHKMSSA-N. The full InChI is InChI=1S/3C25H18NO.C22H12NO.4C5H8O2.4Ir/c1-14-4-5-19-21(11-14)22-13-20-17(12-23(22)25(19)27)6-7-26-24(20)18-9-15(2)8-16(3)10-18;1-14-4-5-19-21(11-14)22-12-17-6-7-26-24(20(17)13-23(22)25(19)27)18-9-15(2)8-16(3)10-18;1-14-4-5-20-22(13-14)23-18-8-9-26-24(17-11-15(2)10-16(3)12-17)19(18)6-7-21(23)25(20)27;24-22-18-9-5-4-8-15(18)20-16-12-13-23-21(14-6-2-1-3-7-14)17(16)10-11-19(20)22;4*1-4(6)3-5(2)7;;;;/h2*4-9,11-13H,1-3H3;4-11,13H,1-3H3;1-6,8-13H;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/i2*3D3;1D3,3D3;1D,2D,3D,6D;;;;;;;;.

What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one?

tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one has a molecular weight of 2537.05 g/mol, XLogP of 26.57, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[1,2-g]isoquinolin-10-one;9-methyl-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]indeno[2,3-g]isoquinolin-6-one;4-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-10-(trideuteriomethyl)indeno[1,2-f]isoquinolin-7-one;4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one is sourced from PubChem (CID 157236115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).