(6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene

C36H20F8 — CID 10963069

IUPAC(6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene
SMILESFC1(F)c2ccc(c3c2[C@@H]2C=C[C@H]3c3ccccc32)C(F)(F)C(F)(F)c2ccc(c3c2[C@H]2C=C[C@@H]3c3ccccc32)C1(F)F
InChIInChI=1S/C36H20F8/c37-33(38)25-13-14-26(30-22-10-9-21(29(25)30)17-5-1-2-6-18(17)22)34(39,40)36(43,44)28-16-15-27(35(33,41)42)31-23-11-12-24(32(28)31)20-8-4-3-7-19(20)23/h1-16,21-24H/t21-,22+,23-,24+
InChIKeyMDNNOHCODUZIQC-WAPCQROESA-N
MW604.54 g/mol
LogP10.06
Rot. Bonds

About (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene

(6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene (PubChem CID 10963069) has the molecular formula C36H20F8 and a molecular weight of 604.54 g/mol. Its IUPAC name is (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene.

Molecular Properties

Compound Name(6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene
PubChem CID10963069
Molecular FormulaC36H20F8
Molecular Weight604.54 g/mol
Exact Mass604.14
IUPAC Name(6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene
SMILESFC1(F)c2ccc(c3c2[C@@H]2C=C[C@H]3c3ccccc32)C(F)(F)C(F)(F)c2ccc(c3c2[C@H]2C=C[C@@H]3c3ccccc32)C1(F)F
InChIInChI=1S/C36H20F8/c37-33(38)25-13-14-26(30-22-10-9-21(29(25)30)17-5-1-2-6-18(17)22)34(39,40)36(43,44)28-16-15-27(35(33,41)42)31-23-11-12-24(32(28)31)20-8-4-3-7-19(20)23/h1-16,21-24H/t21-,22+,23-,24+
InChIKeyMDNNOHCODUZIQC-WAPCQROESA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.54
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene?
The IUPAC name of (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene (CID 10963069) is (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene.
What is the SMILES notation for (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene?
The canonical SMILES for (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene is FC1(F)c2ccc(c3c2[C@@H]2C=C[C@H]3c3ccccc32)C(F)(F)C(F)(F)c2ccc(c3c2[C@H]2C=C[C@@H]3c3ccccc32)C1(F)F.
What is the InChIKey of (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene?
The InChIKey is MDNNOHCODUZIQC-WAPCQROESA-N. The full InChI is InChI=1S/C36H20F8/c37-33(38)25-13-14-26(30-22-10-9-21(29(25)30)17-5-1-2-6-18(17)22)34(39,40)36(43,44)28-16-15-27(35(33,41)42)31-23-11-12-24(32(28)31)20-8-4-3-7-19(20)23/h1-16,21-24H/t21-,22+,23-,24+.
What are the key properties of (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene?
(6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene has a molecular weight of 604.54 g/mol, XLogP of 10.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene is sourced from PubChem (CID 10963069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).