7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene

C27H15F2N3S3 — CID 145403160

IUPAC7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene
SMILESFc1cc2ccc1-c1ccc(s1)-c1cnc(c3nsnc13)-c1ccc(s1)-c1ccc(cc1F)CC2
InChIInChI=1S/C27H15F2N3S3/c28-19-11-14-1-2-15-4-6-17(20(29)12-15)22-9-10-24(34-22)26-27-25(31-35-32-27)18(13-30-26)23-8-7-21(33-23)16(19)5-3-14/h3-13H,1-2H2
InChIKeyCKZJNDKHARBBKW-UHFFFAOYSA-N
MW515.64 g/mol
LogP8.25
Rot. Bonds

About 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene

7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene (PubChem CID 145403160) has the molecular formula C27H15F2N3S3 and a molecular weight of 515.64 g/mol. Its IUPAC name is 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene.

Molecular Properties

Compound Name7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene
PubChem CID145403160
Molecular FormulaC27H15F2N3S3
Molecular Weight515.64 g/mol
Exact Mass515.04
IUPAC Name7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene
SMILESFc1cc2ccc1-c1ccc(s1)-c1cnc(c3nsnc13)-c1ccc(s1)-c1ccc(cc1F)CC2
InChIInChI=1S/C27H15F2N3S3/c28-19-11-14-1-2-15-4-6-17(20(29)12-15)22-9-10-24(34-22)26-27-25(31-35-32-27)18(13-30-26)23-8-7-21(33-23)16(19)5-3-14/h3-13H,1-2H2
InChIKeyCKZJNDKHARBBKW-UHFFFAOYSA-N
XLogP8.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene?
The IUPAC name of 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene (CID 145403160) is 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene.
What is the SMILES notation for 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene?
The canonical SMILES for 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene is Fc1cc2ccc1-c1ccc(s1)-c1cnc(c3nsnc13)-c1ccc(s1)-c1ccc(cc1F)CC2.
What is the InChIKey of 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene?
The InChIKey is CKZJNDKHARBBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F2N3S3/c28-19-11-14-1-2-15-4-6-17(20(29)12-15)22-9-10-24(34-22)26-27-25(31-35-32-27)18(13-30-26)23-8-7-21(33-23)16(19)5-3-14/h3-13H,1-2H2.
What are the key properties of 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene?
7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene has a molecular weight of 515.64 g/mol, XLogP of 8.25, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-difluoro-23,28,33-trithia-22,24,26-triazaheptacyclo[18.5.2.26,9.212,15.12,5.116,19.021,25]tritriaconta-1(26),2,4,6,8,12,14,16,18,20(27),21,24,29,31-tetradecaene is sourced from PubChem (CID 145403160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).