1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline

C126H78F12N8S4 — CID 163981701

IUPAC1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESCC12SC(c3cc(-c4cncc5ccccc45)cc(-c4nccc5ccccc45)c3)=CC1C1=C(C3C=C(c4cc(-c5nccc6ccccc56)cc(-c5nccc6ccccc56)c4)SC32C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2cc(-c3nccc4ccccc34)cc(-c3nccc4ccccc34)c2)cc1C1=C(c2cc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C63H40F6N4S2.C63H38F6N4S2/c1-59-50(31-52(74-59)40-25-39(49-34-70-33-38-14-6-7-15-45(38)49)26-42(27-40)56-46-16-8-3-11-35(46)19-22-71-56)54-55(62(66,67)63(68,69)61(54,64)65)51-32-53(75-60(51,59)2)41-28-43(57-47-17-9-4-12-36(47)20-23-72-57)30-44(29-41)58-48-18-10-5-13-37(48)21-24-73-58;1-35-51(33-53(74-35)41-27-43(57-47-15-7-3-11-37(47)19-23-70-57)31-44(28-41)58-48-16-8-4-12-38(48)20-24-71-58)55-56(62(66,67)63(68,69)61(55,64)65)52-34-54(75-36(52)2)42-29-45(59-49-17-9-5-13-39(49)21-25-72-59)32-46(30-42)60-50-18-10-6-14-40(50)22-26-73-60/h3-34,50-51H,1-2H3;3-34H,1-2H3
InChIKeySYZAQAGJWKKCOE-UHFFFAOYSA-N
MW2060.31 g/mol
LogP35.85
Rot. Bonds14

About 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline

1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline (PubChem CID 163981701) has the molecular formula C126H78F12N8S4 and a molecular weight of 2060.31 g/mol. Its IUPAC name is 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
PubChem CID163981701
Molecular FormulaC126H78F12N8S4
Molecular Weight2060.31 g/mol
Exact Mass2058.50
IUPAC Name1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESCC12SC(c3cc(-c4cncc5ccccc45)cc(-c4nccc5ccccc45)c3)=CC1C1=C(C3C=C(c4cc(-c5nccc6ccccc56)cc(-c5nccc6ccccc56)c4)SC32C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2cc(-c3nccc4ccccc34)cc(-c3nccc4ccccc34)c2)cc1C1=C(c2cc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C63H40F6N4S2.C63H38F6N4S2/c1-59-50(31-52(74-59)40-25-39(49-34-70-33-38-14-6-7-15-45(38)49)26-42(27-40)56-46-16-8-3-11-35(46)19-22-71-56)54-55(62(66,67)63(68,69)61(54,64)65)51-32-53(75-60(51,59)2)41-28-43(57-47-17-9-4-12-36(47)20-23-72-57)30-44(29-41)58-48-18-10-5-13-37(48)21-24-73-58;1-35-51(33-53(74-35)41-27-43(57-47-15-7-3-11-37(47)19-23-70-57)31-44(28-41)58-48-16-8-4-12-38(48)20-24-71-58)55-56(62(66,67)63(68,69)61(55,64)65)52-34-54(75-36(52)2)42-29-45(59-49-17-9-5-13-39(49)21-25-72-59)32-46(30-42)60-50-18-10-6-14-40(50)22-26-73-60/h3-34,50-51H,1-2H3;3-34H,1-2H3
InChIKeySYZAQAGJWKKCOE-UHFFFAOYSA-N
XLogP35.85
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002060.31
LogP ≤ 535.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline with MolForge

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Related Compounds

Tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 22635189
19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 118540981
6-[6-(2,4-Difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline
CID 126544749
12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738814
12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738817
5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738823
12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738848
7-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738857
1-[3-[4-[2-[5-[3,5-Di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 141681569
1-[3-[14-[3,5-Di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline
CID 141681571
2-[3-[4-[2-[5-[3,5-Di(quinolin-2-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-2-ylphenyl]quinoline
CID 141681572
3-[3-[4-[2-[5-(3,5-Dipyridin-3-ylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]pyridine
CID 141681573

Frequently Asked Questions

What is the IUPAC name of 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
The IUPAC name of 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline (CID 163981701) is 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline.
What is the SMILES notation for 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
The canonical SMILES for 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline is CC12SC(c3cc(-c4cncc5ccccc45)cc(-c4nccc5ccccc45)c3)=CC1C1=C(C3C=C(c4cc(-c5nccc6ccccc56)cc(-c5nccc6ccccc56)c4)SC32C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2cc(-c3nccc4ccccc34)cc(-c3nccc4ccccc34)c2)cc1C1=C(c2cc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
The InChIKey is SYZAQAGJWKKCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40F6N4S2.C63H38F6N4S2/c1-59-50(31-52(74-59)40-25-39(49-34-70-33-38-14-6-7-15-45(38)49)26-42(27-40)56-46-16-8-3-11-35(46)19-22-71-56)54-55(62(66,67)63(68,69)61(54,64)65)51-32-53(75-60(51,59)2)41-28-43(57-47-17-9-4-12-36(47)20-23-72-57)30-44(29-41)58-48-18-10-5-13-37(48)21-24-73-58;1-35-51(33-53(74-35)41-27-43(57-47-15-7-3-11-37(47)19-23-70-57)31-44(28-41)58-48-16-8-4-12-38(48)20-24-71-58)55-56(62(66,67)63(68,69)61(55,64)65)52-34-54(75-36(52)2)42-29-45(59-49-17-9-5-13-39(49)21-25-72-59)32-46(30-42)60-50-18-10-6-14-40(50)22-26-73-60/h3-34,50-51H,1-2H3;3-34H,1-2H3.
What are the key properties of 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline has a molecular weight of 2060.31 g/mol, XLogP of 35.85, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[14-[3,5-di(isoquinolin-1-yl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,7(11),13-trien-4-yl]-5-isoquinolin-4-ylphenyl]isoquinoline;1-[3-[4-[2-[5-[3,5-di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline is sourced from PubChem (CID 163981701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).