tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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)

C192H190F12O18S6+6 — CID 158562543

IUPACtris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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)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.CC(OC(=O)c1ccccc1)C(C)(F)F.O=C=O.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.C17H24F2O2.2C15H14F2O2.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/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;1-10(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;2*1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;3*2-1-3/h6*1-15H;8-15H,3-7H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q6*+1;;;;;;;;;
InChIKeyHRBHZSVRPGCMBD-UHFFFAOYSA-N
MW3205.99 g/mol
LogP47.96
Rot. Bonds36

About tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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)

tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 158562543) has the molecular formula C192H190F12O18S6+6 and a molecular weight of 3205.99 g/mol. Its IUPAC name is tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 Nametris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 CID158562543
Molecular FormulaC192H190F12O18S6+6
Molecular Weight3205.99 g/mol
Exact Mass3203.21
IUPAC Nametris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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)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.CC(OC(=O)c1ccccc1)C(C)(F)F.O=C=O.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.C17H24F2O2.2C15H14F2O2.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/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;1-10(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;2*1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;3*2-1-3/h6*1-15H;8-15H,3-7H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q6*+1;;;;;;;;;
InChIKeyHRBHZSVRPGCMBD-UHFFFAOYSA-N
XLogP47.96
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms228
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003205.99
LogP ≤ 547.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 158562543) is tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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)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.CC(OC(=O)c1ccccc1)C(C)(F)F.O=C=O.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 tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 HRBHZSVRPGCMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H15S.C17H24F2O2.2C15H14F2O2.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/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;1-10(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;2*1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;3*2-1-3/h6*1-15H;8-15H,3-7H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q6*+1;;;;;;;;;.
What are the key properties of tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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)?
tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 3205.99 g/mol, XLogP of 47.96, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;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 158562543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).