6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione

C22H10F2O2S2 — CID 121383796

IUPAC6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
SMILESCc1cc2c(cc(C)c3c4sc(F)cc4c(=O)c23)c2c(=O)c3cc(F)sc3c12
InChIInChI=1S/C22H10F2O2S2/c1-7-3-9-10(17-15(7)21-11(19(17)25)5-13(23)27-21)4-8(2)16-18(9)20(26)12-6-14(24)28-22(12)16/h3-6H,1-2H3
InChIKeyJFJDRRVWRGHCCI-UHFFFAOYSA-N
MW408.45 g/mol
LogP6.07
Rot. Bonds

About 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione

6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione (PubChem CID 121383796) has the molecular formula C22H10F2O2S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione.

Molecular Properties

Compound Name6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
PubChem CID121383796
Molecular FormulaC22H10F2O2S2
Molecular Weight408.45 g/mol
Exact Mass408.01
IUPAC Name6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
SMILESCc1cc2c(cc(C)c3c4sc(F)cc4c(=O)c23)c2c(=O)c3cc(F)sc3c12
InChIInChI=1S/C22H10F2O2S2/c1-7-3-9-10(17-15(7)21-11(19(17)25)5-13(23)27-21)4-8(2)16-18(9)20(26)12-6-14(24)28-22(12)16/h3-6H,1-2H3
InChIKeyJFJDRRVWRGHCCI-UHFFFAOYSA-N
XLogP6.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione with MolForge

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Related Compounds

6,15-Dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224260
11,22-Dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene-9,20-dione
CID 117845056
3,14,25-Trithiaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosa-1(15),2(13),4(12),6,8,10,16(24),17,19,21-decaene-5,23-dione
CID 117845069
5,20-Dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione
CID 134692145
6,7,15,16-Tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224269
6,7,15,16-Tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224348
6,15-Difluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224370
6,15-Difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224410
5,5-Difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione
CID 59270691
2-[7-(5,5-Difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
CID 59601166
8,20-Difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione
CID 90394612
4,5,6,7-Tetrafluoro-2-[[10-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-yl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 118668893

Frequently Asked Questions

What is the IUPAC name of 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione?
The IUPAC name of 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione (CID 121383796) is 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione.
What is the SMILES notation for 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione?
The canonical SMILES for 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione is Cc1cc2c(cc(C)c3c4sc(F)cc4c(=O)c23)c2c(=O)c3cc(F)sc3c12.
What is the InChIKey of 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione?
The InChIKey is JFJDRRVWRGHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F2O2S2/c1-7-3-9-10(17-15(7)21-11(19(17)25)5-13(23)27-21)4-8(2)16-18(9)20(26)12-6-14(24)28-22(12)16/h3-6H,1-2H3.
What are the key properties of 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione?
6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione has a molecular weight of 408.45 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-difluoro-10,21-dimethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione is sourced from PubChem (CID 121383796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).