2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C40H39F3N4OS4 — CID 122547730

IUPAC2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCCCCCCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCCCCC)c(OC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1C
InChIInChI=1S/C40H39F3N4OS4/c1-4-6-8-10-12-25-14-16-27(22-24(25)3)30-18-20-32(49-30)34-36-38(46-51-44-36)35(39-37(34)45-52-47-39)33-21-19-31(50-33)28-17-15-26(13-11-9-7-5-2)29(23-28)48-40(41,42)43/h14-23H,4-13H2,1-3H3
InChIKeyDDPAEOUZPCYKOH-UHFFFAOYSA-N
MW777.04 g/mol
LogP14.66
Rot. Bonds15

About 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 122547730) has the molecular formula C40H39F3N4OS4 and a molecular weight of 777.04 g/mol. Its IUPAC name is 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID122547730
Molecular FormulaC40H39F3N4OS4
Molecular Weight777.04 g/mol
Exact Mass776.20
IUPAC Name2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCCCCCCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCCCCC)c(OC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1C
InChIInChI=1S/C40H39F3N4OS4/c1-4-6-8-10-12-25-14-16-27(22-24(25)3)30-18-20-32(49-30)34-36-38(46-51-44-36)35(39-37(34)45-52-47-39)33-21-19-31(50-33)28-17-15-26(13-11-9-7-5-2)29(23-28)48-40(41,42)43/h14-23H,4-13H2,1-3H3
InChIKeyDDPAEOUZPCYKOH-UHFFFAOYSA-N
XLogP14.66
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.04
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Related Compounds

2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 122547715
4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
CID 137167438
2,8-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 134195678
2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 122547669
2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 122549922
4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile
CID 137167433
2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 88853511
2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 155259554
4-[5-[8-[5-[4-cyano-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile
CID 122549926
2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 122549927
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde
CID 58273746

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 122547730) is 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is CCCCCCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCCCCC)c(OC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1C.
What is the InChIKey of 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is DDPAEOUZPCYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N4OS4/c1-4-6-8-10-12-25-14-16-27(22-24(25)3)30-18-20-32(49-30)34-36-38(46-51-44-36)35(39-37(34)45-52-47-39)33-21-19-31(50-33)28-17-15-26(13-11-9-7-5-2)29(23-28)48-40(41,42)43/h14-23H,4-13H2,1-3H3.
What are the key properties of 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 777.04 g/mol, XLogP of 14.66, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 122547730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).