4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine

C36H36F5N3OS3 — CID 89403440

IUPAC4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine
SMILESCCCCCCCCCCCCOc1c(C)c(-c2cc3c(s2)-c2sc(C)cc2/C3=N\c2c(F)c(F)c(F)c(F)c2F)c2nsnc2c1C
InChIInChI=1S/C36H36F5N3OS3/c1-5-6-7-8-9-10-11-12-13-14-15-45-34-19(3)24(32-30(20(34)4)43-48-44-32)23-17-22-31(21-16-18(2)46-35(21)36(22)47-23)42-33-28(40)26(38)25(37)27(39)29(33)41/h16-17H,5-15H2,1-4H3/b42-31+
InChIKeyPNISGDVFYVAPAE-FEMONOMJSA-N
MW717.90 g/mol
LogP12.55
Rot. Bonds14

About 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine

4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine (PubChem CID 89403440) has the molecular formula C36H36F5N3OS3 and a molecular weight of 717.90 g/mol. Its IUPAC name is 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine.

Molecular Properties

Compound Name4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine
PubChem CID89403440
Molecular FormulaC36H36F5N3OS3
Molecular Weight717.90 g/mol
Exact Mass717.19
IUPAC Name4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine
SMILESCCCCCCCCCCCCOc1c(C)c(-c2cc3c(s2)-c2sc(C)cc2/C3=N\c2c(F)c(F)c(F)c(F)c2F)c2nsnc2c1C
InChIInChI=1S/C36H36F5N3OS3/c1-5-6-7-8-9-10-11-12-13-14-15-45-34-19(3)24(32-30(20(34)4)43-48-44-32)23-17-22-31(21-16-18(2)46-35(21)36(22)47-23)42-33-28(40)26(38)25(37)27(39)29(33)41/h16-17H,5-15H2,1-4H3/b42-31+
InChIKeyPNISGDVFYVAPAE-FEMONOMJSA-N
XLogP12.55
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine?
The IUPAC name of 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine (CID 89403440) is 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine.
What is the SMILES notation for 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine?
The canonical SMILES for 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine is CCCCCCCCCCCCOc1c(C)c(-c2cc3c(s2)-c2sc(C)cc2/C3=N\c2c(F)c(F)c(F)c(F)c2F)c2nsnc2c1C.
What is the InChIKey of 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine?
The InChIKey is PNISGDVFYVAPAE-FEMONOMJSA-N. The full InChI is InChI=1S/C36H36F5N3OS3/c1-5-6-7-8-9-10-11-12-13-14-15-45-34-19(3)24(32-30(20(34)4)43-48-44-32)23-17-22-31(21-16-18(2)46-35(21)36(22)47-23)42-33-28(40)26(38)25(37)27(39)29(33)41/h16-17H,5-15H2,1-4H3/b42-31+.
What are the key properties of 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine?
4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine has a molecular weight of 717.90 g/mol, XLogP of 12.55, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-10-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-imine is sourced from PubChem (CID 89403440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).