7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

C204H192F42N12S12 — CID 139095710

IUPAC7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
SMILESCCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45
InChIInChI=1S/3C68H64F14N4S4/c3*1-5-9-13-17-21-37-25-29-87-57(37)45-33-41-42-34-47(59-39(27-31-89-59)23-19-15-11-7-3)55-52-50(42)44(36-48(60-40(28-32-90-60)24-20-16-12-8-4)56(52)86-62(85-55)64(71,72)66(75,76)68(80,81)82)43-35-46(58-38(26-30-88-58)22-18-14-10-6-2)54-51(49(41)43)53(45)83-61(84-54)63(69,70)65(73,74)67(77,78)79/h3*25-36H,5-24H2,1-4H3
InChIKeyWULXWHXCOWWHJZ-UHFFFAOYSA-N
MW3994.58 g/mol
LogP75.14
Rot. Bonds84

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (PubChem CID 139095710) has the molecular formula C204H192F42N12S12 and a molecular weight of 3994.58 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.

Molecular Properties

Compound Name7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
PubChem CID139095710
Molecular FormulaC204H192F42N12S12
Molecular Weight3994.58 g/mol
Exact Mass3991.14
IUPAC Name7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
SMILESCCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45
InChIInChI=1S/3C68H64F14N4S4/c3*1-5-9-13-17-21-37-25-29-87-57(37)45-33-41-42-34-47(59-39(27-31-89-59)23-19-15-11-7-3)55-52-50(42)44(36-48(60-40(28-32-90-60)24-20-16-12-8-4)56(52)86-62(85-55)64(71,72)66(75,76)68(80,81)82)43-35-46(58-38(26-30-88-58)22-18-14-10-6-2)54-51(49(41)43)53(45)83-61(84-54)63(69,70)65(73,74)67(77,78)79/h3*25-36H,5-24H2,1-4H3
InChIKeyWULXWHXCOWWHJZ-UHFFFAOYSA-N
XLogP75.14
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds84
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003994.58
LogP ≤ 575.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene with MolForge

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Related Compounds

7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
CID 139095708
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane
CID 139095712
5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 138554854
3-[1-[4-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]-9-[4-[4-[3-[9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-2-methylphenyl]dibenzothiophen-1-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-methylphenyl)carbazole
CID 155233312
2,7-Bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[3,5-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 157102012
9-[4-Dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2-methylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-methylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2-methylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 158339769
9-[4-Dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-dimethylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158388094
9-[4-Dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-methyl-2-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]carbazole
CID 158520712
9-[4-Dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2-methylphenyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-methylphenyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2-methylphenyl)carbazole
CID 158644262
2-[3,5-Bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-methyl-2-(trifluoromethyl)phenyl]carbazole
CID 158731428
9-[4-Dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4-dimethylphenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-methyl-2-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]carbazole
CID 158941934
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159720478

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (CID 139095710) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.
What is the SMILES notation for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The canonical SMILES for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.
What is the InChIKey of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The InChIKey is WULXWHXCOWWHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C68H64F14N4S4/c3*1-5-9-13-17-21-37-25-29-87-57(37)45-33-41-42-34-47(59-39(27-31-89-59)23-19-15-11-7-3)55-52-50(42)44(36-48(60-40(28-32-90-60)24-20-16-12-8-4)56(52)86-62(85-55)64(71,72)66(75,76)68(80,81)82)43-35-46(58-38(26-30-88-58)22-18-14-10-6-2)54-51(49(41)43)53(45)83-61(84-54)63(69,70)65(73,74)67(77,78)79/h3*25-36H,5-24H2,1-4H3.
What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene has a molecular weight of 3994.58 g/mol, XLogP of 75.14, 84 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-2-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is sourced from PubChem (CID 139095710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).