7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

C32H8F8N6S4 — CID 169314183

IUPAC7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESFc1nc(F)c(F)c(-c2ncc(-c3nc4cc5cc6cc7sc(-c8cnc(-c9c(F)c(F)nc(F)c9F)s8)nc7cc6cc5cc4s3)s2)c1F
InChIInChI=1S/C32H8F8N6S4/c33-21-19(22(34)26(38)45-25(21)37)31-41-7-17(49-31)29-43-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)48-29)44-30(47-15)18-8-42-32(50-18)20-23(35)27(39)46-28(40)24(20)36/h1-8H
InChIKeyRMHFQGBPYLAACC-UHFFFAOYSA-N
MW756.71 g/mol
LogP10.70
Rot. Bonds4

About 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (PubChem CID 169314183) has the molecular formula C32H8F8N6S4 and a molecular weight of 756.71 g/mol. Its IUPAC name is 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
PubChem CID169314183
Molecular FormulaC32H8F8N6S4
Molecular Weight756.71 g/mol
Exact Mass755.96
IUPAC Name7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESFc1nc(F)c(F)c(-c2ncc(-c3nc4cc5cc6cc7sc(-c8cnc(-c9c(F)c(F)nc(F)c9F)s8)nc7cc6cc5cc4s3)s2)c1F
InChIInChI=1S/C32H8F8N6S4/c33-21-19(22(34)26(38)45-25(21)37)31-41-7-17(49-31)29-43-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)48-29)44-30(47-15)18-8-42-32(50-18)20-23(35)27(39)46-28(40)24(20)36/h1-8H
InChIKeyRMHFQGBPYLAACC-UHFFFAOYSA-N
XLogP10.70
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.71
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The IUPAC name of 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (CID 169314183) is 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.
What is the SMILES notation for 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The canonical SMILES for 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is Fc1nc(F)c(F)c(-c2ncc(-c3nc4cc5cc6cc7sc(-c8cnc(-c9c(F)c(F)nc(F)c9F)s8)nc7cc6cc5cc4s3)s2)c1F.
What is the InChIKey of 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The InChIKey is RMHFQGBPYLAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F8N6S4/c33-21-19(22(34)26(38)45-25(21)37)31-41-7-17(49-31)29-43-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)48-29)44-30(47-15)18-8-42-32(50-18)20-23(35)27(39)46-28(40)24(20)36/h1-8H.
What are the key properties of 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene has a molecular weight of 756.71 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is sourced from PubChem (CID 169314183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).