dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione

C150H152N8O2Zn2 — CID 139260818

About dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione

dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione (PubChem CID 139260818) has the molecular formula C150H152N8O2Zn2 and a molecular weight of 2229.70 g/mol. Its IUPAC name is dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione.

Molecular Properties

• Compound Name: dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione
• PubChem CID: 139260818
• Molecular Formula: C150H152N8O2Zn2
• Molecular Weight: 2229.70 g/mol
• Exact Mass: 2225.06
• IUPAC Name: dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6ccc7c(=O)c8ccc(cc8c7c6)c6cc7nc6cc6[n-]c(cc6c6ccc8c(=O)c9ccc(cc9c8c6)c6cc(nc6cc5[n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[n-]4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)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]
• InChI: InChI=1S/C150H154N8O2.2Zn/c1-139(2,3)91-53-85(54-92(69-91)140(4,5)6)131-115-45-49-119(151-115)133(87-57-95(143(13,14)15)71-96(58-87)144(16,17)18)127-75-107-81-37-41-103-111(65-81)113-67-83(39-43-105(113)137(103)159)109-77-129-135(89-61-99(147(25,26)27)73-100(62-89)148(28,29)30)121-51-47-117(153-121)132(86-55-93(141(7,8)9)70-94(56-86)142(10,11)12)118-48-52-122(154-118)136(90-63-101(149(31,32)33)74-102(64-90)150(34,35)36)130-78-110(126(158-130)80-125(109)157-129)84-40-44-106-114(68-84)112-66-82(38-42-104(112)138(106)160)108-76-128(156-124(108)79-123(107)155-127)134(120-50-46-116(131)152-120)88-59-97(145(19,20)21)72-98(60-88)146(22,23)24;;/h37-80H,1-36H3,(H2-2,151,152,153,154,155,156,157,158,159,160);;/q-2;2*+2/p-2/b107-81-,108-82-,109-83-,110-84-,123-79-,124-79-,125-80-,126-80-,131-115-,131-116-,132-117-,132-118-,133-119-,133-127-,134-120-,134-128-,135-121-,135-129-,136-122-,136-130-
• InChIKey: QRADVVMKTIFBDT-UKJOOFAPSA-L
• XLogP: 39.31
• TPSA: 142.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2229.70
LogP ≤ 5	39.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione?

The IUPAC name of dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione (CID 139260818) is dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione.

What is the SMILES notation for dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione?

The canonical SMILES for dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6ccc7c(=O)c8ccc(cc8c7c6)c6cc7nc6cc6[n-]c(cc6c6ccc8c(=O)c9ccc(cc9c8c6)c6cc(nc6cc5[n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[n-]4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)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;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione?

The InChIKey is QRADVVMKTIFBDT-UKJOOFAPSA-L. The full InChI is InChI=1S/C150H154N8O2.2Zn/c1-139(2,3)91-53-85(54-92(69-91)140(4,5)6)131-115-45-49-119(151-115)133(87-57-95(143(13,14)15)71-96(58-87)144(16,17)18)127-75-107-81-37-41-103-111(65-81)113-67-83(39-43-105(113)137(103)159)109-77-129-135(89-61-99(147(25,26)27)73-100(62-89)148(28,29)30)121-51-47-117(153-121)132(86-55-93(141(7,8)9)70-94(56-86)142(10,11)12)118-48-52-122(154-118)136(90-63-101(149(31,32)33)74-102(64-90)150(34,35)36)130-78-110(126(158-130)80-125(109)157-129)84-40-44-106-114(68-84)112-66-82(38-42-104(112)138(106)160)108-76-128(156-124(108)79-123(107)155-127)134(120-50-46-116(131)152-120)88-59-97(145(19,20)21)72-98(60-88)146(22,23)24;;/h37-80H,1-36H3,(H2-2,151,152,153,154,155,156,157,158,159,160);;/q-2;2*+2/p-2/b107-81-,108-82-,109-83-,110-84-,123-79-,124-79-,125-80-,126-80-,131-115-,131-116-,132-117-,132-118-,133-119-,133-127-,134-120-,134-128-,135-121-,135-129-,136-122-,136-130-;;.

What are the key properties of dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione?

dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione has a molecular weight of 2229.70 g/mol, XLogP of 39.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene-60,68-dione is sourced from PubChem (CID 139260818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).