carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)

C164H167F10O12S5+5 — CID 159431650

About carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)

carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium) (PubChem CID 159431650) has the molecular formula C164H167F10O12S5+5 and a molecular weight of 2680.44 g/mol. Its IUPAC name is carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium).

Molecular Properties

• Compound Name: carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)
• PubChem CID: 159431650
• Molecular Formula: C164H167F10O12S5+5
• Molecular Weight: 2680.44 g/mol
• Exact Mass: 2678.09
• IUPAC Name: carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)
• SMILES: CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(C)(F)F.CC(OC(=O)C1CCCCC1)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.CC(OC(=O)c1cccc2ccccc12)C(C)(F)F.O=C=O.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/5C18H15S.C17H24F2O2.C15H22F2O2.2C15H14F2O2.C11H18F2O2.CO2/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17(2,18)19)21-16(20)13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2-1-3/h5*1-15H;8-15H,3-7H2,1-2H3;8-13H,3-7H2,1-2H3;2*3-10H,1-2H3;8-9H,3-7H2,1-2H3;/q5*+1
• InChIKey: LRBCQSHZCCXXJI-UHFFFAOYSA-N
• XLogP: 42.10
• TPSA: 165.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2680.44
LogP ≤ 5	42.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)?

The IUPAC name of carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium) (CID 159431650) is carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium).

What is the SMILES notation for carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)?

The canonical SMILES for carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium) is CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(C)(F)F.CC(OC(=O)C1CCCCC1)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.CC(OC(=O)c1cccc2ccccc12)C(C)(F)F.O=C=O.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 carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)?

The InChIKey is LRBCQSHZCCXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H15S.C17H24F2O2.C15H22F2O2.2C15H14F2O2.C11H18F2O2.CO2/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17(2,18)19)21-16(20)13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2-1-3/h5*1-15H;8-15H,3-7H2,1-2H3;8-13H,3-7H2,1-2H3;2*3-10H,1-2H3;8-9H,3-7H2,1-2H3;/q5*+1;;;;;;.

What are the key properties of carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium)?

carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium) has a molecular weight of 2680.44 g/mol, XLogP of 42.10, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 159431650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).