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

C112H102N8S2Zn2 — CID 58340392

About 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

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 (PubChem CID 58340392) has the molecular formula C112H102N8S2Zn2 and a molecular weight of 1755.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58340392
• Molecular Formula: C112H102N8S2Zn2
• Molecular Weight: 1755.02 g/mol
• Exact Mass: 1750.63
• IUPAC Name: 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
• SMILES: CC(C)(C)c1cc(-c2c3cc4c5cc6[n-]c5c5c7nc(cc7c7cc([n-]c7c5c4n3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc4c(n3)c(c3ccc2[n-]3)c2sc3ccccc3c42)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([n-]2)c2c3nc(cc3c3c4ccccc4sc32)c6-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.[Zn+2].[Zn+2]
• InChI: InChI=1S/C112H102N8S2.2Zn/c1-105(2,3)59-37-55(38-60(45-59)106(4,5)6)87-75-33-35-77(113-75)93-101-73(91-67-29-25-27-31-85(67)121-103(91)93)53-83(119-101)90(58-43-65(111(19,20)21)48-66(44-58)112(22,23)24)82-52-72-70-50-80-88(56-39-61(107(7,8)9)46-62(40-56)108(10,11)12)76-34-36-78(114-76)94-102-74(92-68-30-26-28-32-86(68)122-104(92)94)54-84(120-102)89(57-41-63(109(13,14)15)47-64(42-57)110(16,17)18)81-51-71-69-49-79(87)115-97(69)95(100(72)118-82)96(98(70)116-80)99(71)117-81;;/h25-54H,1-24H3;;/q-4;2*+2/b87-75-,87-79-,88-76+,88-80-,89-81-,89-84-,90-82-,90-83-,93-77+,94-78+
• InChIKey: NYLPAYKASSXVMX-BMNBHQSPSA-N
• XLogP: 31.30
• TPSA: 107.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1755.02
LogP ≤ 5	31.30
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;6,25,36,55-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3cc4c5cc6[n-]c5c5c7nc(cc7c7cc([n-]c7c5c4n3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc4c(n3)c(c3ccc2[n-]3)c2sc3ccccc3c42)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([n-]2)c2c3nc(cc3c3c4ccccc4sc32)c6-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.[Zn+2].[Zn+2].

What is the InChIKey of 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?

The InChIKey is NYLPAYKASSXVMX-BMNBHQSPSA-N. The full InChI is InChI=1S/C112H102N8S2.2Zn/c1-105(2,3)59-37-55(38-60(45-59)106(4,5)6)87-75-33-35-77(113-75)93-101-73(91-67-29-25-27-31-85(67)121-103(91)93)53-83(119-101)90(58-43-65(111(19,20)21)48-66(44-58)112(22,23)24)82-52-72-70-50-80-88(56-39-61(107(7,8)9)46-62(40-56)108(10,11)12)76-34-36-78(114-76)94-102-74(92-68-30-26-28-32-86(68)122-104(92)94)54-84(120-102)89(57-41-63(109(13,14)15)47-64(42-57)110(16,17)18)81-51-71-69-49-79(87)115-97(69)95(100(72)118-82)96(98(70)116-80)99(71)117-81;;/h25-54H,1-24H3;;/q-4;2*+2/b87-75-,87-79-,88-76+,88-80-,89-81-,89-84-,90-82-,90-83-,93-77+,94-78+;;.

What are the key properties of 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?

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 has a molecular weight of 1755.02 g/mol, XLogP of 31.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58340392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).