zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene

C85H96N6Zn — CID 135528279

About zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene

zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene (PubChem CID 135528279) has the molecular formula C85H96N6Zn and a molecular weight of 1267.13 g/mol. Its IUPAC name is zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene.

Molecular Properties

• Compound Name: zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene
• PubChem CID: 135528279
• Molecular Formula: C85H96N6Zn
• Molecular Weight: 1267.13 g/mol
• Exact Mass: 1264.70
• IUPAC Name: zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene
• SMILES: C#Cc1ccc(-c2nc3c([nH]2)-c2nc-3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C3)cc1.[Zn+2]
• InChI: InChI=1S/C85H96N6.Zn/c1-26-49-27-29-50(30-28-49)77-90-75-73-71(53-41-59(82(14,15)16)47-60(42-53)83(17,18)19)67-35-33-65(87-67)69(51-37-55(78(2,3)4)45-56(38-51)79(5,6)7)63-31-32-64(86-63)70(52-39-57(80(8,9)10)46-58(40-52)81(11,12)13)66-34-36-68(88-66)72(74(89-73)76(75)91-77)54-43-61(84(20,21)22)48-62(44-54)85(23,24)25;/h1,27-48H,2-25H3,(H,90,91);/q-2;+2/b69-63-,69-65-,70-64-,70-66-,71-67-,72-68-,73-71-,74-72-
• InChIKey: KQHXRHUJNPHRLN-UNQVDWMNSA-N
• XLogP: 22.49
• TPSA: 82.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.13
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene?

The IUPAC name of zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene (CID 135528279) is zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene.

What is the SMILES notation for zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene?

The canonical SMILES for zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene is C#Cc1ccc(-c2nc3c([nH]2)-c2nc-3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C3)cc1.[Zn+2].

What is the InChIKey of zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene?

The InChIKey is KQHXRHUJNPHRLN-UNQVDWMNSA-N. The full InChI is InChI=1S/C85H96N6.Zn/c1-26-49-27-29-50(30-28-49)77-90-75-73-71(53-41-59(82(14,15)16)47-60(42-53)83(17,18)19)67-35-33-65(87-67)69(51-37-55(78(2,3)4)45-56(38-51)79(5,6)7)63-31-32-64(86-63)70(52-39-57(80(8,9)10)46-58(40-52)81(11,12)13)66-34-36-68(88-66)72(74(89-73)76(75)91-77)54-43-61(84(20,21)22)48-62(44-54)85(23,24)25;/h1,27-48H,2-25H3,(H,90,91);/q-2;+2/b69-63-,69-65-,70-64-,70-66-,71-67-,72-68-,73-71-,74-72-;.

What are the key properties of zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene?

zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene has a molecular weight of 1267.13 g/mol, XLogP of 22.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene is sourced from PubChem (CID 135528279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).