33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene

C36H16F6N2S2 — CID 122579559

IUPAC33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene
SMILESFC(F)(F)c1cc2nc3c(nc2cc1C(F)(F)F)C1c2cc4c(cc2C3c2cc3sc5ccccc5c3cc21)sc1ccccc14
InChIInChI=1S/C36H16F6N2S2/c37-35(38,39)23-13-25-26(14-24(23)36(40,41)42)44-34-32-21-11-29-17(15-5-1-3-7-27(15)45-29)9-19(21)31(33(34)43-25)20-10-18-16-6-2-4-8-28(16)46-30(18)12-22(20)32/h1-14,31-32H
InChIKeyHLTZFPWJMXESJG-UHFFFAOYSA-N
MW654.66 g/mol
LogP11.39
Rot. Bonds

About 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene

33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene (PubChem CID 122579559) has the molecular formula C36H16F6N2S2 and a molecular weight of 654.66 g/mol. Its IUPAC name is 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene.

Molecular Properties

Compound Name33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene
PubChem CID122579559
Molecular FormulaC36H16F6N2S2
Molecular Weight654.66 g/mol
Exact Mass654.07
IUPAC Name33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene
SMILESFC(F)(F)c1cc2nc3c(nc2cc1C(F)(F)F)C1c2cc4c(cc2C3c2cc3sc5ccccc5c3cc21)sc1ccccc14
InChIInChI=1S/C36H16F6N2S2/c37-35(38,39)23-13-25-26(14-24(23)36(40,41)42)44-34-32-21-11-29-17(15-5-1-3-7-27(15)45-29)9-19(21)31(33(34)43-25)20-10-18-16-6-2-4-8-28(16)46-30(18)12-22(20)32/h1-14,31-32H
InChIKeyHLTZFPWJMXESJG-UHFFFAOYSA-N
XLogP11.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.66
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene?
The IUPAC name of 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene (CID 122579559) is 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene.
What is the SMILES notation for 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene?
The canonical SMILES for 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene is FC(F)(F)c1cc2nc3c(nc2cc1C(F)(F)F)C1c2cc4c(cc2C3c2cc3sc5ccccc5c3cc21)sc1ccccc14.
What is the InChIKey of 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene?
The InChIKey is HLTZFPWJMXESJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F6N2S2/c37-35(38,39)23-13-25-26(14-24(23)36(40,41)42)44-34-32-21-11-29-17(15-5-1-3-7-27(15)45-29)9-19(21)31(33(34)43-25)20-10-18-16-6-2-4-8-28(16)46-30(18)12-22(20)32/h1-14,31-32H.
What are the key properties of 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene?
33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene has a molecular weight of 654.66 g/mol, XLogP of 11.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 33,34-bis(trifluoromethyl)-11,19-dithia-30,37-diazadecacyclo[13.13.10.02,14.04,12.05,10.016,28.018,26.020,25.029,38.031,36]octatriaconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29,31(36),32,34,37-heptadecaene is sourced from PubChem (CID 122579559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).