3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)

C154H157F3O14S5 — CID 157388715

About 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) (PubChem CID 157388715) has the molecular formula C154H157F3O14S5 and a molecular weight of 2449.26 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
• PubChem CID: 157388715
• Molecular Formula: C154H157F3O14S5
• Molecular Weight: 2449.26 g/mol
• Exact Mass: 2447.01
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1ccccc1[O-].O=C([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H36O2.5C18H15S.C17H26O4.C11H14O2.C7H6O3.C4H5F3O3/c26-25(27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7/h16-20H,1-15H2,(H,26,27);5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9)/q;5*+1;;;;/p-5
• InChIKey: BLSZMKQHWBTDHT-UHFFFAOYSA-I
• XLogP: 32.87
• TPSA: 267.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2449.26
LogP ≤ 5	32.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) (CID 157388715) is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium).

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) is CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1ccccc1[O-].O=C([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

The InChIKey is BLSZMKQHWBTDHT-UHFFFAOYSA-I. The full InChI is InChI=1S/C25H36O2.5C18H15S.C17H26O4.C11H14O2.C7H6O3.C4H5F3O3/c26-25(27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7/h16-20H,1-15H2,(H,26,27);5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9)/q;5*+1;;;;/p-5.

What are the key properties of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) has a molecular weight of 2449.26 g/mol, XLogP of 32.87, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 157388715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).