6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene

C28H12F6N2S2 — CID 122579552

IUPAC6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene
SMILESFC(F)(F)c1cc2nc3c(nc2cc1C(F)(F)F)C1c2cc4sccc4cc2C3c2cc3ccsc3cc21
InChIInChI=1S/C28H12F6N2S2/c29-27(30,31)17-9-19-20(10-18(17)28(32,33)34)36-26-24-15-7-21-11(1-3-37-21)5-13(15)23(25(26)35-19)14-6-12-2-4-38-22(12)8-16(14)24/h1-10,23-24H
InChIKeyFOBCHHLOBBRVSV-UHFFFAOYSA-N
MW554.54 g/mol
LogP9.08
Rot. Bonds

About 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene

6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene (PubChem CID 122579552) has the molecular formula C28H12F6N2S2 and a molecular weight of 554.54 g/mol. Its IUPAC name is 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene.

Molecular Properties

Compound Name6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene
PubChem CID122579552
Molecular FormulaC28H12F6N2S2
Molecular Weight554.54 g/mol
Exact Mass554.03
IUPAC Name6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene
SMILESFC(F)(F)c1cc2nc3c(nc2cc1C(F)(F)F)C1c2cc4sccc4cc2C3c2cc3ccsc3cc21
InChIInChI=1S/C28H12F6N2S2/c29-27(30,31)17-9-19-20(10-18(17)28(32,33)34)36-26-24-15-7-21-11(1-3-37-21)5-13(15)23(25(26)35-19)14-6-12-2-4-38-22(12)8-16(14)24/h1-10,23-24H
InChIKeyFOBCHHLOBBRVSV-UHFFFAOYSA-N
XLogP9.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene?
The IUPAC name of 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene (CID 122579552) is 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene.
What is the SMILES notation for 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene?
The canonical SMILES for 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene is FC(F)(F)c1cc2nc3c(nc2cc1C(F)(F)F)C1c2cc4sccc4cc2C3c2cc3ccsc3cc21.
What is the InChIKey of 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene?
The InChIKey is FOBCHHLOBBRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F6N2S2/c29-27(30,31)17-9-19-20(10-18(17)28(32,33)34)36-26-24-15-7-21-11(1-3-37-21)5-13(15)23(25(26)35-19)14-6-12-2-4-38-22(12)8-16(14)24/h1-10,23-24H.
What are the key properties of 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene?
6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene has a molecular weight of 554.54 g/mol, XLogP of 9.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(trifluoromethyl)-16,27-dithia-3,10-diazaoctacyclo[10.9.9.02,11.04,9.013,21.015,19.022,30.024,28]triaconta-2,4(9),5,7,10,13(21),14,17,19,22(30),23,25,28-tridecaene is sourced from PubChem (CID 122579552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).