2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile

C36H8F8N6S4 — CID 169314190

IUPAC2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(-c2ncc(-c3nc4cc5cc6cc7sc(-c8cnc(-c9c(F)c(F)c(C#N)c(F)c9F)s8)nc7cc6cc5cc4s3)s2)c(F)c1F
InChIInChI=1S/C36H8F8N6S4/c1-46-32-30(43)28(41)23(29(42)31(32)44)36-48-10-21(54-36)34-50-17-5-12-3-13-6-18-16(4-11(13)2-14(12)7-19(17)52-34)49-33(51-18)20-9-47-35(53-20)22-26(39)24(37)15(8-45)25(38)27(22)40/h2-7,9-10H
InChIKeyCEHRVJPKOZLHMF-UHFFFAOYSA-N
MW804.75 g/mol
LogP12.33
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile

2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile (PubChem CID 169314190) has the molecular formula C36H8F8N6S4 and a molecular weight of 804.75 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile
PubChem CID169314190
Molecular FormulaC36H8F8N6S4
Molecular Weight804.75 g/mol
Exact Mass803.96
IUPAC Name2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(-c2ncc(-c3nc4cc5cc6cc7sc(-c8cnc(-c9c(F)c(F)c(C#N)c(F)c9F)s8)nc7cc6cc5cc4s3)s2)c(F)c1F
InChIInChI=1S/C36H8F8N6S4/c1-46-32-30(43)28(41)23(29(42)31(32)44)36-48-10-21(54-36)34-50-17-5-12-3-13-6-18-16(4-11(13)2-14(12)7-19(17)52-34)49-33(51-18)20-9-47-35(53-20)22-26(39)24(37)15(8-45)25(38)27(22)40/h2-7,9-10H
InChIKeyCEHRVJPKOZLHMF-UHFFFAOYSA-N
XLogP12.33
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.75
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile (CID 169314190) is 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile is [C-]#[N+]c1c(F)c(F)c(-c2ncc(-c3nc4cc5cc6cc7sc(-c8cnc(-c9c(F)c(F)c(C#N)c(F)c9F)s8)nc7cc6cc5cc4s3)s2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile?
The InChIKey is CEHRVJPKOZLHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F8N6S4/c1-46-32-30(43)28(41)23(29(42)31(32)44)36-48-10-21(54-36)34-50-17-5-12-3-13-6-18-16(4-11(13)2-14(12)7-19(17)52-34)49-33(51-18)20-9-47-35(53-20)22-26(39)24(37)15(8-45)25(38)27(22)40/h2-7,9-10H.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile?
2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile has a molecular weight of 804.75 g/mol, XLogP of 12.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-[17-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]benzonitrile is sourced from PubChem (CID 169314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).