copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine

C80H52CuN12 — CID 155644670

IUPACcopper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine
SMILES[Cu+2].c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(N(c6ccccc6)c6ccccc6)cc52)-c2ccc(N(c5ccccc5)c5ccccc5)cc2-4)c2ccc(N(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C80H52N12.Cu/c1-9-25-53(26-10-1)89(54-27-11-2-12-28-54)61-41-45-65-69(49-61)77-81-73(65)86-78-71-51-63(91(57-33-17-5-18-34-57)58-35-19-6-20-36-58)43-47-67(71)75(83-78)88-80-72-52-64(92(59-37-21-7-22-38-59)60-39-23-8-24-40-60)44-48-68(72)76(84-80)87-79-70-50-62(42-46-66(70)74(82-79)85-77)90(55-29-13-3-14-30-55)56-31-15-4-16-32-56;/h1-52H;/q-2;+2
InChIKeyOKUDIMAWPBCPIC-UHFFFAOYSA-N
MW1244.93 g/mol
LogP20.00
Rot. Bonds12

About copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine

copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine (PubChem CID 155644670) has the molecular formula C80H52CuN12 and a molecular weight of 1244.93 g/mol. Its IUPAC name is copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine.

Molecular Properties

Compound Namecopper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine
PubChem CID155644670
Molecular FormulaC80H52CuN12
Molecular Weight1244.93 g/mol
Exact Mass1243.37
IUPAC Namecopper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine
SMILES[Cu+2].c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(N(c6ccccc6)c6ccccc6)cc52)-c2ccc(N(c5ccccc5)c5ccccc5)cc2-4)c2ccc(N(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C80H52N12.Cu/c1-9-25-53(26-10-1)89(54-27-11-2-12-28-54)61-41-45-65-69(49-61)77-81-73(65)86-78-71-51-63(91(57-33-17-5-18-34-57)58-35-19-6-20-36-58)43-47-67(71)75(83-78)88-80-72-52-64(92(59-37-21-7-22-38-59)60-39-23-8-24-40-60)44-48-68(72)76(84-80)87-79-70-50-62(42-46-66(70)74(82-79)85-77)90(55-29-13-3-14-30-55)56-31-15-4-16-32-56;/h1-52H;/q-2;+2
InChIKeyOKUDIMAWPBCPIC-UHFFFAOYSA-N
XLogP20.00
TPSA118.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001244.93
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine with MolForge

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Related Compounds

2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;tungsten(2+)
CID 58704007
copper 6,15,24,33-tetratert-butyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 6516364
chromium(2+);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 14475251
copper 2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarbonyl chloride
CID 73209554
2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+);hydrate
CID 131664299
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 118630101
bis(diphenylmethanimine);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;ruthenium(2+)
CID 139262643
7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 170383671
7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 170095870
ethane;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;2-methylpropane;tungsten(2+)
CID 160529730
N,N,3-triphenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 18780381
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 164936474

Frequently Asked Questions

What is the IUPAC name of copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?
The IUPAC name of copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine (CID 155644670) is copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine.
What is the SMILES notation for copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?
The canonical SMILES for copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine is [Cu+2].c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(N(c6ccccc6)c6ccccc6)cc52)-c2ccc(N(c5ccccc5)c5ccccc5)cc2-4)c2ccc(N(c4ccccc4)c4ccccc4)cc32)cc1.
What is the InChIKey of copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?
The InChIKey is OKUDIMAWPBCPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52N12.Cu/c1-9-25-53(26-10-1)89(54-27-11-2-12-28-54)61-41-45-65-69(49-61)77-81-73(65)86-78-71-51-63(91(57-33-17-5-18-34-57)58-35-19-6-20-36-58)43-47-67(71)75(83-78)88-80-72-52-64(92(59-37-21-7-22-38-59)60-39-23-8-24-40-60)44-48-68(72)76(84-80)87-79-70-50-62(42-46-66(70)74(82-79)85-77)90(55-29-13-3-14-30-55)56-31-15-4-16-32-56;/h1-52H;/q-2;+2.
What are the key properties of copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?
copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine has a molecular weight of 1244.93 g/mol, XLogP of 20.00, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis-phenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine is sourced from PubChem (CID 155644670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).