3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one

C116H120AuF5Ir2N8O6Pt-4 — CID 158710163

About 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one

3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 158710163) has the molecular formula C116H120AuF5Ir2N8O6Pt-4 and a molecular weight of 2593.75 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
• PubChem CID: 158710163
• Molecular Formula: C116H120AuF5Ir2N8O6Pt-4
• Molecular Weight: 2593.75 g/mol
• Exact Mass: 2593.78
• IUPAC Name: 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
• SMILES: CC(C)(C)Cc1cc[c-]c(-c2cc(CC(C)(C)C)ccn2)c1.CC(C)(C)Cc1cc[c-]c(C(=O)O)c1.CC(C)(C)Cc1ccnc(-c2[c-]cc(F)c(F)n2)c1.CC(C)(C)Cc1cnc2c3[c-]cccc3n(-c3ccccc3)c2c1.CC(C)CCc1cnc(-c2[c-]ccnc2)nc1.CC(O)=CC(=O)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.[Au+3].[Ir].[Ir].[Pt].[c-]1ccccc1-c1[c-]cccc1
• InChI: InChI=1S/C22H21N2.C21H28N.C15H15F2N2.C15H12O2.C14H16N3.C12H15O2.C12H8.C5H5F3O2.Au.2Ir.Pt/c1-22(2,3)14-16-13-20-21(23-15-16)18-11-7-8-12-19(18)24(20)17-9-5-4-6-10-17;1-20(2,3)14-16-8-7-9-18(12-16)19-13-17(10-11-22-19)15-21(4,5)6;1-15(2,3)9-10-6-7-18-13(8-10)12-5-4-11(16)14(17)19-12;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-11(2)5-6-12-8-16-14(17-9-12)13-4-3-7-15-10-13;1-12(2,3)8-9-5-4-6-10(7-9)11(13)14;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3(9)2-4(10)5(6,7)8;;;;/h4-10,12-13,15H,14H2,1-3H3;7-8,10-13H,14-15H2,1-6H3;4,6-8H,9H2,1-3H3;1-11,16H;3,7-11H,5-6H2,1-2H3;4-5,7H,8H2,1-3H3,(H,13,14);1-7,9H;2,9H,1H3;;;;/q3*-1;;2*-1;-2;;+3
• InChIKey: XYEXANWRARBPGO-UHFFFAOYSA-N
• XLogP: 28.80
• TPSA: 207.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2593.75
LogP ≤ 5	28.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The IUPAC name of 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one (CID 158710163) is 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

What is the SMILES notation for 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The canonical SMILES for 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one is CC(C)(C)Cc1cc[c-]c(-c2cc(CC(C)(C)C)ccn2)c1.CC(C)(C)Cc1cc[c-]c(C(=O)O)c1.CC(C)(C)Cc1ccnc(-c2[c-]cc(F)c(F)n2)c1.CC(C)(C)Cc1cnc2c3[c-]cccc3n(-c3ccccc3)c2c1.CC(C)CCc1cnc(-c2[c-]ccnc2)nc1.CC(O)=CC(=O)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.[Au+3].[Ir].[Ir].[Pt].[c-]1ccccc1-c1[c-]cccc1.

What is the InChIKey of 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The InChIKey is XYEXANWRARBPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2.C21H28N.C15H15F2N2.C15H12O2.C14H16N3.C12H15O2.C12H8.C5H5F3O2.Au.2Ir.Pt/c1-22(2,3)14-16-13-20-21(23-15-16)18-11-7-8-12-19(18)24(20)17-9-5-4-6-10-17;1-20(2,3)14-16-8-7-9-18(12-16)19-13-17(10-11-22-19)15-21(4,5)6;1-15(2,3)9-10-6-7-18-13(8-10)12-5-4-11(16)14(17)19-12;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-11(2)5-6-12-8-16-14(17-9-12)13-4-3-7-15-10-13;1-12(2,3)8-9-5-4-6-10(7-9)11(13)14;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3(9)2-4(10)5(6,7)8;;;;/h4-10,12-13,15H,14H2,1-3H3;7-8,10-13H,14-15H2,1-6H3;4,6-8H,9H2,1-3H3;1-11,16H;3,7-11H,5-6H2,1-2H3;4-5,7H,8H2,1-3H3,(H,13,14);1-7,9H;2,9H,1H3;;;;/q3*-1;;2*-1;-2;;+3;;;.

What are the key properties of 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 2593.75 g/mol, XLogP of 28.80, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 158710163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).