dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene

C128H114N8Zn2 — CID 58340399

IUPACdizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6cc7[n-]c6c6c8nc(cc8c8cc2[n-]c8c6c5n4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([n-]2)c(-c2ccc4ccc5cccc6ccc2c4c56)c2nc(c7-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C2)C=C3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2]
InChIInChI=1S/C128H114N8.2Zn/c1-121(2,3)77-51-73(52-78(59-77)122(4,5)6)109-93-43-47-97(129-93)113(87-41-37-71-33-31-67-27-25-29-69-35-39-85(87)107(71)105(67)69)98-48-44-94(130-98)111(75-55-81(125(13,14)15)61-82(56-75)126(16,17)18)103-65-91-92-66-104-112(76-57-83(127(19,20)21)62-84(58-76)128(22,23)24)96-46-50-100(132-96)114(88-42-38-72-34-32-68-28-26-30-70-36-40-86(88)108(72)106(68)70)99-49-45-95(131-99)110(74-53-79(123(7,8)9)60-80(54-74)124(10,11)12)102-64-90-89-63-101(109)133-117(89)115(119(91)135-103)116(118(90)134-102)120(92)136-104;;/h25-66H,1-24H3;;/q-4;2*+2/b109-93-,109-101-,110-95-,110-102-,111-94-,111-103-,112-96+,112-104-,113-97-,113-98-,114-99-,114-100-;;
InChIKeyDMHNRFZRTZIVSC-BYFNMJGBSA-N
MW1895.16 g/mol
LogP34.30
Rot. Bonds6

About dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene

dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene (PubChem CID 58340399) has the molecular formula C128H114N8Zn2 and a molecular weight of 1895.16 g/mol. Its IUPAC name is dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene.

Molecular Properties

Compound Namedizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
PubChem CID58340399
Molecular FormulaC128H114N8Zn2
Molecular Weight1895.16 g/mol
Exact Mass1890.77
IUPAC Namedizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6cc7[n-]c6c6c8nc(cc8c8cc2[n-]c8c6c5n4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([n-]2)c(-c2ccc4ccc5cccc6ccc2c4c56)c2nc(c7-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C2)C=C3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2]
InChIInChI=1S/C128H114N8.2Zn/c1-121(2,3)77-51-73(52-78(59-77)122(4,5)6)109-93-43-47-97(129-93)113(87-41-37-71-33-31-67-27-25-29-69-35-39-85(87)107(71)105(67)69)98-48-44-94(130-98)111(75-55-81(125(13,14)15)61-82(56-75)126(16,17)18)103-65-91-92-66-104-112(76-57-83(127(19,20)21)62-84(58-76)128(22,23)24)96-46-50-100(132-96)114(88-42-38-72-34-32-68-28-26-30-70-36-40-86(88)108(72)106(68)70)99-49-45-95(131-99)110(74-53-79(123(7,8)9)60-80(54-74)124(10,11)12)102-64-90-89-63-101(109)133-117(89)115(119(91)135-103)116(118(90)134-102)120(92)136-104;;/h25-66H,1-24H3;;/q-4;2*+2/b109-93-,109-101-,110-95-,110-102-,111-94-,111-103-,112-96+,112-104-,113-97-,113-98-,114-99-,114-100-;;
InChIKeyDMHNRFZRTZIVSC-BYFNMJGBSA-N
XLogP34.30
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001895.16
LogP ≤ 534.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene with MolForge

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Related Compounds

dizinc;6,25,36,55-tetrakis(3,5-ditert-butylphenyl)-18,48-dithia-8,38,57,63-tetraza-4,60,62,64-tetrazanidaoctadecacyclo[54.2.1.12,5.17,10.121,24.126,29.132,35.137,40.151,54.03,30.09,20.011,19.012,17.028,33.031,58.039,50.041,49.042,47]hexahexaconta-1(59),2,5(66),6,8,10(65),11(19),12,14,16,20,22,24,26(63),27,29,31(58),32,34,36,38,40(61),41(49),42,44,46,50,52,54,56-triacontaene
CID 58340392
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin
CID 136785348
copper 5,10,20-tris(3,5-ditert-butylphenyl)-15-(4-iodophenyl)porphyrin-21,23-diid-2-ol
CID 135480498
copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol
CID 135433686
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
dizinc;5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)ethynyl]porphyrin-22,24-diide
CID 56653139
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)
CID 22835031
dizinc;5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diide
CID 146020193
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
CID 174954951
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)
CID 11650908

Frequently Asked Questions

What is the IUPAC name of dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
The IUPAC name of dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene (CID 58340399) is dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene.
What is the SMILES notation for dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
The canonical SMILES for dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene is CC(C)(C)c1cc(-c2c3nc(c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6cc7[n-]c6c6c8nc(cc8c8cc2[n-]c8c6c5n4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([n-]2)c(-c2ccc4ccc5cccc6ccc2c4c56)c2nc(c7-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C2)C=C3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
The InChIKey is DMHNRFZRTZIVSC-BYFNMJGBSA-N. The full InChI is InChI=1S/C128H114N8.2Zn/c1-121(2,3)77-51-73(52-78(59-77)122(4,5)6)109-93-43-47-97(129-93)113(87-41-37-71-33-31-67-27-25-29-69-35-39-85(87)107(71)105(67)69)98-48-44-94(130-98)111(75-55-81(125(13,14)15)61-82(56-75)126(16,17)18)103-65-91-92-66-104-112(76-57-83(127(19,20)21)62-84(58-76)128(22,23)24)96-46-50-100(132-96)114(88-42-38-72-34-32-68-28-26-30-70-36-40-86(88)108(72)106(68)70)99-49-45-95(131-99)110(74-53-79(123(7,8)9)60-80(54-74)124(10,11)12)102-64-90-89-63-101(109)133-117(89)115(119(91)135-103)116(118(90)134-102)120(92)136-104;;/h25-66H,1-24H3;;/q-4;2*+2/b109-93-,109-101-,110-95-,110-102-,111-94-,111-103-,112-96+,112-104-,113-97-,113-98-,114-99-,114-100-;;.
What are the key properties of dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene has a molecular weight of 1895.16 g/mol, XLogP of 34.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;8,18,27,37-tetrakis(3,5-ditert-butylphenyl)-13,32-di(pyren-1-yl)-20,41,43,47-tetraza-25,42,46,48-tetrazanidadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene is sourced from PubChem (CID 58340399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).