7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C59H56F6N2OS2 — CID 167609323

IUPAC7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCOC=Cc1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1.Cc1cc(C)cc(-c2ncc(C(F)(F)F)c3c2sc2c4ccc(CC(C)(C)C)cc4ccc23)c1
InChIInChI=1S/C30H30F3NOS.C29H26F3NS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6;1-16-10-17(2)12-20(11-16)25-27-24(23(15-33-25)29(30,31)32)22-9-7-19-13-18(14-28(3,4)5)6-8-21(19)26(22)34-27/h7-15,17H,16H2,1-6H3;6-13,15H,14H2,1-5H3
InChIKeyKUYNXLFFIHSCGO-UHFFFAOYSA-N
MW987.23 g/mol
LogP18.97
Rot. Bonds7

About 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 167609323) has the molecular formula C59H56F6N2OS2 and a molecular weight of 987.23 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID167609323
Molecular FormulaC59H56F6N2OS2
Molecular Weight987.23 g/mol
Exact Mass986.37
IUPAC Name7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCOC=Cc1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1.Cc1cc(C)cc(-c2ncc(C(F)(F)F)c3c2sc2c4ccc(CC(C)(C)C)cc4ccc23)c1
InChIInChI=1S/C30H30F3NOS.C29H26F3NS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6;1-16-10-17(2)12-20(11-16)25-27-24(23(15-33-25)29(30,31)32)22-9-7-19-13-18(14-28(3,4)5)6-8-21(19)26(22)34-27/h7-15,17H,16H2,1-6H3;6-13,15H,14H2,1-5H3
InChIKeyKUYNXLFFIHSCGO-UHFFFAOYSA-N
XLogP18.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.23
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Related Compounds

4-Fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline
CID 138554592
3-[7,18-Difluoro-17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-4-fluorobenzo[g]isoquinoline
CID 138554593
3-[7,18-Difluoro-17-(4-fluorobenzo[g]isoquinolin-3-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-4-fluorobenzo[g]isoquinoline
CID 141655018
4-Fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline
CID 141655054
1-(4-Tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599329
2-(4-Tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine
CID 156199318
1-(4-Tert-butylnaphthalen-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 157649644
4-Bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane
CID 158034086
bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;bis(iridium)
CID 160554262
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
CID 164783199
5-(2,2-Dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164783256
[5-(2,2-Dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-lambda6-sulfane
CID 164783305

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 167609323) is 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is COC=Cc1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1.Cc1cc(C)cc(-c2ncc(C(F)(F)F)c3c2sc2c4ccc(CC(C)(C)C)cc4ccc23)c1.
What is the InChIKey of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is KUYNXLFFIHSCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NOS.C29H26F3NS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6;1-16-10-17(2)12-20(11-16)25-27-24(23(15-33-25)29(30,31)32)22-9-7-19-13-18(14-28(3,4)5)6-8-21(19)26(22)34-27/h7-15,17H,16H2,1-6H3;6-13,15H,14H2,1-5H3.
What are the key properties of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 987.23 g/mol, XLogP of 18.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 167609323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).