9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione

C32H8F4N4O2S2 — CID 59348172

IUPAC9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)c(F)sc3n12)c46)c(=O)n1c5nc2c(F)c(F)sc21
InChIInChI=1S/C32H8F4N4O2S2/c33-21-23-31(43-25(21)35)39-27(37-23)13-5-1-9-11-3-7-16-20-14(28-38-24-22(34)26(36)44-32(24)40(28)30(16)42)6-2-10(18(11)20)12-4-8-15(29(39)41)19(13)17(9)12/h1-8H
InChIKeyXQKXRNKUGNNKQD-UHFFFAOYSA-N
MW620.57 g/mol
LogP7.92
Rot. Bonds

About 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione

9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione (PubChem CID 59348172) has the molecular formula C32H8F4N4O2S2 and a molecular weight of 620.57 g/mol. Its IUPAC name is 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione.

Molecular Properties

Compound Name9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione
PubChem CID59348172
Molecular FormulaC32H8F4N4O2S2
Molecular Weight620.57 g/mol
Exact Mass620.00
IUPAC Name9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)c(F)sc3n12)c46)c(=O)n1c5nc2c(F)c(F)sc21
InChIInChI=1S/C32H8F4N4O2S2/c33-21-23-31(43-25(21)35)39-27(37-23)13-5-1-9-11-3-7-16-20-14(28-38-24-22(34)26(36)44-32(24)40(28)30(16)42)6-2-10(18(11)20)12-4-8-15(29(39)41)19(13)17(9)12/h1-8H
InChIKeyXQKXRNKUGNNKQD-UHFFFAOYSA-N
XLogP7.92
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione?
The IUPAC name of 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione (CID 59348172) is 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione.
What is the SMILES notation for 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione?
The canonical SMILES for 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)c(F)sc3n12)c46)c(=O)n1c5nc2c(F)c(F)sc21.
What is the InChIKey of 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione?
The InChIKey is XQKXRNKUGNNKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F4N4O2S2/c33-21-23-31(43-25(21)35)39-27(37-23)13-5-1-9-11-3-7-16-20-14(28-38-24-22(34)26(36)44-32(24)40(28)30(16)42)6-2-10(18(11)20)12-4-8-15(29(39)41)19(13)17(9)12/h1-8H.
What are the key properties of 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione?
9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione has a molecular weight of 620.57 g/mol, XLogP of 7.92, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,26,27-tetrafluoro-11,28-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),9,15,17,19(35),20,22(36),23,25(29),26,32,37-hexadecaene-14,31-dione is sourced from PubChem (CID 59348172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).