pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

C221H266F6Ir5N5O10S5-5 — CID 157126121

About pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (PubChem CID 157126121) has the molecular formula C221H266F6Ir5N5O10S5-5 and a molecular weight of 4387.99 g/mol. Its IUPAC name is pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

Molecular Properties

• Compound Name: pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
• PubChem CID: 157126121
• Molecular Formula: C221H266F6Ir5N5O10S5-5
• Molecular Weight: 4387.99 g/mol
• Exact Mass: 4388.71
• IUPAC Name: pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
• SMILES: CC(C)C(=O)C=C(O)C(C)C.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/5C33H34NS.C17H32O2.C15H28O2.C9H16O2.C8H11F3O2.C7H9F3O2.5Ir/c5*1-20-24-13-9-10-14-25(24)29(33(3,4)5)19-28(20)30-32-27(17-18-34(30)6)26-16-15-23(21(2)31(26)35-32)22-11-7-8-12-22;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-6(2)8(10)5-9(11)7(3)4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;;;;;/h5*9-10,13-19,22H,1,6-8,11-12H2,2-5H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;5-7,10H,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;;;;;/q5*-1
• InChIKey: WGCAAFQEGYYQGK-UHFFFAOYSA-N
• XLogP: 62.86
• TPSA: 205.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4387.99
LogP ≤ 5	62.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

The IUPAC name of pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (CID 157126121) is pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

What is the SMILES notation for pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

The canonical SMILES for pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is CC(C)C(=O)C=C(O)C(C)C.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C5CCCC5)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

The InChIKey is WGCAAFQEGYYQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/5C33H34NS.C17H32O2.C15H28O2.C9H16O2.C8H11F3O2.C7H9F3O2.5Ir/c5*1-20-24-13-9-10-14-25(24)29(33(3,4)5)19-28(20)30-32-27(17-18-34(30)6)26-16-15-23(21(2)31(26)35-32)22-11-7-8-12-22;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-6(2)8(10)5-9(11)7(3)4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;;;;;/h5*9-10,13-19,22H,1,6-8,11-12H2,2-5H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;5-7,10H,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one has a molecular weight of 4387.99 g/mol, XLogP of 62.86, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 157126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).