2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene

C28H12F12S2 — CID 101492289

IUPAC2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
SMILESFc1c(F)c2c(F)c(F)c1C(F)(F)C(F)(F)c1cc(Sc3ccccc3)c(cc1Sc1ccccc1)C(F)(F)C2(F)F
InChIInChI=1S/C28H12F12S2/c29-21-19-22(30)24(32)20(23(21)31)28(39,40)26(35,36)16-11-17(41-13-7-3-1-4-8-13)15(25(33,34)27(19,37)38)12-18(16)42-14-9-5-2-6-10-14/h1-12H
InChIKeyCPPAOUUMTXALIH-UHFFFAOYSA-N
MW640.51 g/mol
LogP10.63
Rot. Bonds4

About 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene

2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene (PubChem CID 101492289) has the molecular formula C28H12F12S2 and a molecular weight of 640.51 g/mol. Its IUPAC name is 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene.

Molecular Properties

Compound Name2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
PubChem CID101492289
Molecular FormulaC28H12F12S2
Molecular Weight640.51 g/mol
Exact Mass640.02
IUPAC Name2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
SMILESFc1c(F)c2c(F)c(F)c1C(F)(F)C(F)(F)c1cc(Sc3ccccc3)c(cc1Sc1ccccc1)C(F)(F)C2(F)F
InChIInChI=1S/C28H12F12S2/c29-21-19-22(30)24(32)20(23(21)31)28(39,40)26(35,36)16-11-17(41-13-7-3-1-4-8-13)15(25(33,34)27(19,37)38)12-18(16)42-14-9-5-2-6-10-14/h1-12H
InChIKeyCPPAOUUMTXALIH-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.51
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
The IUPAC name of 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene (CID 101492289) is 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene.
What is the SMILES notation for 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
The canonical SMILES for 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene is Fc1c(F)c2c(F)c(F)c1C(F)(F)C(F)(F)c1cc(Sc3ccccc3)c(cc1Sc1ccccc1)C(F)(F)C2(F)F.
What is the InChIKey of 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
The InChIKey is CPPAOUUMTXALIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F12S2/c29-21-19-22(30)24(32)20(23(21)31)28(39,40)26(35,36)16-11-17(41-13-7-3-1-4-8-13)15(25(33,34)27(19,37)38)12-18(16)42-14-9-5-2-6-10-14/h1-12H.
What are the key properties of 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene has a molecular weight of 640.51 g/mol, XLogP of 10.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene is sourced from PubChem (CID 101492289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).