(2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone

C29H15F5O5S4 — CID 90324258

IUPAC(2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H15F5O5S4/c30-20-19(21(31)23(33)24(34)22(20)32)25(35)16-4-3-15(41-16)18-11-13-27(43-18)26-12(10-17(42-26)14-2-1-9-40-14)28-29(13,38-7-5-36-28)39-8-6-37-28/h1-4,9-11H,5-8H2
InChIKeyKRIOODOCORRPFC-UHFFFAOYSA-N
MW666.69 g/mol
LogP8.27
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone

(2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone (PubChem CID 90324258) has the molecular formula C29H15F5O5S4 and a molecular weight of 666.69 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone
PubChem CID90324258
Molecular FormulaC29H15F5O5S4
Molecular Weight666.69 g/mol
Exact Mass665.97
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H15F5O5S4/c30-20-19(21(31)23(33)24(34)22(20)32)25(35)16-4-3-15(41-16)18-11-13-27(43-18)26-12(10-17(42-26)14-2-1-9-40-14)28-29(13,38-7-5-36-28)39-8-6-37-28/h1-4,9-11H,5-8H2
InChIKeyKRIOODOCORRPFC-UHFFFAOYSA-N
XLogP8.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone (CID 90324258) is (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone is O=C(c1ccc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)s1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone?
The InChIKey is KRIOODOCORRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F5O5S4/c30-20-19(21(31)23(33)24(34)22(20)32)25(35)16-4-3-15(41-16)18-11-13-27(43-18)26-12(10-17(42-26)14-2-1-9-40-14)28-29(13,38-7-5-36-28)39-8-6-37-28/h1-4,9-11H,5-8H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone?
(2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone has a molecular weight of 666.69 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)-[5-(9-thiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 90324258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).