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

C28H6F8O4S3 — CID 118668893

IUPAC4,5,6,7-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
SMILESO=C1C(=Cc2cc3sc4cc(CC5C(=O)c6c(F)c(F)c(F)c(F)c6C5=O)sc4c3s2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C28H6F8O4S3/c29-15-11-12(16(30)20(34)19(15)33)24(38)7(23(11)37)1-5-3-9-27(41-5)28-10(43-9)4-6(42-28)2-8-25(39)13-14(26(8)40)18(32)22(36)21(35)17(13)31/h1,3-4,8H,2H2
InChIKeyYCTHNPRAOPMURC-UHFFFAOYSA-N
MW654.54 g/mol
LogP7.99
Rot. Bonds3

About 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

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 (PubChem CID 118668893) has the molecular formula C28H6F8O4S3 and a molecular weight of 654.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,6,7-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
PubChem CID118668893
Molecular FormulaC28H6F8O4S3
Molecular Weight654.54 g/mol
Exact Mass653.93
IUPAC Name4,5,6,7-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
SMILESO=C1C(=Cc2cc3sc4cc(CC5C(=O)c6c(F)c(F)c(F)c(F)c6C5=O)sc4c3s2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C28H6F8O4S3/c29-15-11-12(16(30)20(34)19(15)33)24(38)7(23(11)37)1-5-3-9-27(41-5)28-10(43-9)4-6(42-28)2-8-25(39)13-14(26(8)40)18(32)22(36)21(35)17(13)31/h1,3-4,8H,2H2
InChIKeyYCTHNPRAOPMURC-UHFFFAOYSA-N
XLogP7.99
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.54
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=Cc2cc3sc4cc(CC5C(=O)c6c(F)c(F)c(F)c(F)c6C5=O)sc4c3s2)C(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 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?
The InChIKey is YCTHNPRAOPMURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F8O4S3/c29-15-11-12(16(30)20(34)19(15)33)24(38)7(23(11)37)1-5-3-9-27(41-5)28-10(43-9)4-6(42-28)2-8-25(39)13-14(26(8)40)18(32)22(36)21(35)17(13)31/h1,3-4,8H,2H2.
What are the key properties of 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?
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 has a molecular weight of 654.54 g/mol, XLogP of 7.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118668893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).