dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene

C74H46Cu2N8 — CID 140772135

IUPACdicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c5ccc([n-]5)c2-c2ccccc2)C=C4)C=C3)C=C1.[Cu+2].[Cu+2]
InChIInChI=1S/C74H46N8.2Cu/c1-7-19-47(20-8-1)69-57-35-31-53(75-57)54-32-36-58(76-54)70(48-21-9-2-10-22-48)63-41-45-67(81-63)74(52-29-17-6-18-30-52)68-46-42-64(82-68)72(50-25-13-4-14-26-50)60-38-34-56(78-60)55-33-37-59(77-55)71(49-23-11-3-12-24-49)62-40-44-66(80-62)73(51-27-15-5-16-28-51)65-43-39-61(69)79-65;;/h1-46H;;/q-4;2*+2/b54-53-,56-55-,69-57-,69-61-,70-58-,70-63-,71-59-,71-62-,72-60-,72-64-,73-65-,73-66-,74-67-,74-68-;;
InChIKeyPSQKSRDQZKZZGN-JTYLPKIDSA-N
MW1174.33 g/mol
LogP17.26
Rot. Bonds6

About dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene

dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene (PubChem CID 140772135) has the molecular formula C74H46Cu2N8 and a molecular weight of 1174.33 g/mol. Its IUPAC name is dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene.

Molecular Properties

Compound Namedicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
PubChem CID140772135
Molecular FormulaC74H46Cu2N8
Molecular Weight1174.33 g/mol
Exact Mass1172.24
IUPAC Namedicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c5ccc([n-]5)c2-c2ccccc2)C=C4)C=C3)C=C1.[Cu+2].[Cu+2]
InChIInChI=1S/C74H46N8.2Cu/c1-7-19-47(20-8-1)69-57-35-31-53(75-57)54-32-36-58(76-54)70(48-21-9-2-10-22-48)63-41-45-67(81-63)74(52-29-17-6-18-30-52)68-46-42-64(82-68)72(50-25-13-4-14-26-50)60-38-34-56(78-60)55-33-37-59(77-55)71(49-23-11-3-12-24-49)62-40-44-66(80-62)73(51-27-15-5-16-28-51)65-43-39-61(69)79-65;;/h1-46H;;/q-4;2*+2/b54-53-,56-55-,69-57-,69-61-,70-58-,70-63-,71-59-,71-62-,72-60-,72-64-,73-65-,73-66-,74-67-,74-68-;;
InChIKeyPSQKSRDQZKZZGN-JTYLPKIDSA-N
XLogP17.26
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.33
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene?
The IUPAC name of dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene (CID 140772135) is dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene.
What is the SMILES notation for dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene?
The canonical SMILES for dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene is C1=Cc2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c5ccc([n-]5)c2-c2ccccc2)C=C4)C=C3)C=C1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene?
The InChIKey is PSQKSRDQZKZZGN-JTYLPKIDSA-N. The full InChI is InChI=1S/C74H46N8.2Cu/c1-7-19-47(20-8-1)69-57-35-31-53(75-57)54-32-36-58(76-54)70(48-21-9-2-10-22-48)63-41-45-67(81-63)74(52-29-17-6-18-30-52)68-46-42-64(82-68)72(50-25-13-4-14-26-50)60-38-34-56(78-60)55-33-37-59(77-55)71(49-23-11-3-12-24-49)62-40-44-66(80-62)73(51-27-15-5-16-28-51)65-43-39-61(69)79-65;;/h1-46H;;/q-4;2*+2/b54-53-,56-55-,69-57-,69-61-,70-58-,70-63-,71-59-,71-62-,72-60-,72-64-,73-65-,73-66-,74-67-,74-68-;;.
What are the key properties of dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene?
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene has a molecular weight of 1174.33 g/mol, XLogP of 17.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene is sourced from PubChem (CID 140772135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).