bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)

C195H200F12O16S6+6 — CID 159272290

IUPACbis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(C)(F)F.CC(OC(=O)C1CC2CCC1C2)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.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C17H24F2O2.C15H22F2O2.2C15H14F2O2.C12H18F2O2.C11H18F2O2.2CO2/c6*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;1-7(12(2,13)14)16-11(15)10-6-8-3-4-9(10)5-8;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2*2-1-3/h6*1-15H;8-15H,3-7H2,1-2H3;8-13H,3-7H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;;/q6*+1;;;;;;;;
InChIKeyKXWCHVQLJIBFMS-UHFFFAOYSA-N
MW3220.11 g/mol
LogP49.31
Rot. Bonds36

About bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)

bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium) (PubChem CID 159272290) has the molecular formula C195H200F12O16S6+6 and a molecular weight of 3220.11 g/mol. Its IUPAC name is bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium).

Molecular Properties

Compound Namebis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)
PubChem CID159272290
Molecular FormulaC195H200F12O16S6+6
Molecular Weight3220.11 g/mol
Exact Mass3217.29
IUPAC Namebis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(C)(F)F.CC(OC(=O)C1CC2CCC1C2)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.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C17H24F2O2.C15H22F2O2.2C15H14F2O2.C12H18F2O2.C11H18F2O2.2CO2/c6*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;1-7(12(2,13)14)16-11(15)10-6-8-3-4-9(10)5-8;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2*2-1-3/h6*1-15H;8-15H,3-7H2,1-2H3;8-13H,3-7H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;;/q6*+1;;;;;;;;
InChIKeyKXWCHVQLJIBFMS-UHFFFAOYSA-N
XLogP49.31
TPSA226.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms229
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003220.11
LogP ≤ 549.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

Analyze bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)?
The IUPAC name of bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium) (CID 159272290) is bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium).
What is the SMILES notation for bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)?
The canonical SMILES for bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(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)C1CC2CCC1C2)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.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)?
The InChIKey is KXWCHVQLJIBFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H15S.C17H24F2O2.C15H22F2O2.2C15H14F2O2.C12H18F2O2.C11H18F2O2.2CO2/c6*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;1-7(12(2,13)14)16-11(15)10-6-8-3-4-9(10)5-8;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2*2-1-3/h6*1-15H;8-15H,3-7H2,1-2H3;8-13H,3-7H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;;/q6*+1;;;;;;;;.
What are the key properties of bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium)?
bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium) has a molecular weight of 3220.11 g/mol, XLogP of 49.31, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-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;hexakis(triphenylsulfanium) is sourced from PubChem (CID 159272290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).