(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene

C70H44F12S4 — CID 139114791

IUPAC(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESC[C@]12SC(c3cccc4ccccc34)=CC1=C1C(=C3C=C(c4cccc5ccccc45)S[C@@]32C)C(F)(F)C(F)(F)C1(F)F.C[C@]12SC(c3cccc4ccccc34)=CC1=C1C(=C3C=C(c4cccc5ccccc45)S[C@@]32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C35H22F6S2/c2*1-31-25(17-27(42-31)23-15-7-11-19-9-3-5-13-21(19)23)29-30(34(38,39)35(40,41)33(29,36)37)26-18-28(43-32(26,31)2)24-16-8-12-20-10-4-6-14-22(20)24/h2*3-18H,1-2H3/t2*31-,32-/m00/s1
InChIKeySDBLACROWZQECD-SEIFKQOWSA-N
MW1241.37 g/mol
LogP21.82
Rot. Bonds4

About (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene

(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (PubChem CID 139114791) has the molecular formula C70H44F12S4 and a molecular weight of 1241.37 g/mol. Its IUPAC name is (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.

Molecular Properties

Compound Name(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
PubChem CID139114791
Molecular FormulaC70H44F12S4
Molecular Weight1241.37 g/mol
Exact Mass1240.21
IUPAC Name(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESC[C@]12SC(c3cccc4ccccc34)=CC1=C1C(=C3C=C(c4cccc5ccccc45)S[C@@]32C)C(F)(F)C(F)(F)C1(F)F.C[C@]12SC(c3cccc4ccccc34)=CC1=C1C(=C3C=C(c4cccc5ccccc45)S[C@@]32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C35H22F6S2/c2*1-31-25(17-27(42-31)23-15-7-11-19-9-3-5-13-21(19)23)29-30(34(38,39)35(40,41)33(29,36)37)26-18-28(43-32(26,31)2)24-16-8-12-20-10-4-6-14-22(20)24/h2*3-18H,1-2H3/t2*31-,32-/m00/s1
InChIKeySDBLACROWZQECD-SEIFKQOWSA-N
XLogP21.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.37
LogP ≤ 521.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The IUPAC name of (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (CID 139114791) is (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.
What is the SMILES notation for (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The canonical SMILES for (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is C[C@]12SC(c3cccc4ccccc34)=CC1=C1C(=C3C=C(c4cccc5ccccc45)S[C@@]32C)C(F)(F)C(F)(F)C1(F)F.C[C@]12SC(c3cccc4ccccc34)=CC1=C1C(=C3C=C(c4cccc5ccccc45)S[C@@]32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The InChIKey is SDBLACROWZQECD-SEIFKQOWSA-N. The full InChI is InChI=1S/2C35H22F6S2/c2*1-31-25(17-27(42-31)23-15-7-11-19-9-3-5-13-21(19)23)29-30(34(38,39)35(40,41)33(29,36)37)26-18-28(43-32(26,31)2)24-16-8-12-20-10-4-6-14-22(20)24/h2*3-18H,1-2H3/t2*31-,32-/m00/s1.
What are the key properties of (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene has a molecular weight of 1241.37 g/mol, XLogP of 21.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinaphthalen-1-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is sourced from PubChem (CID 139114791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).