dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene

C85H98N8O3Zn2 — CID 5242876

About dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene

dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene (PubChem CID 5242876) has the molecular formula C85H98N8O3Zn2 and a molecular weight of 1410.55 g/mol. Its IUPAC name is dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene.

Molecular Properties

• Compound Name: dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene
• PubChem CID: 5242876
• Molecular Formula: C85H98N8O3Zn2
• Molecular Weight: 1410.55 g/mol
• Exact Mass: 1406.63
• IUPAC Name: dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene
• SMILES: CCCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1c3C2CCC1c1c(OC)c3c(c(OC)c12)C1CCC3c2c1c1cc3nc(cc4[n-]c(cc5nc(cc2[n-]1)C(C)=C5CCCC)c(CC)c4CC)C(CCCC)=C3C.CO.[Zn+2].[Zn+2]
• InChI: InChI=1S/C84H94N8O2.CH4O.2Zn/c1-15-23-27-51-43(9)59-35-71-75-55-31-32-56(76(75)72(91-71)36-60-44(10)52(28-24-16-2)68(86-60)40-64-48(20-6)47(19-5)63(89-64)39-67(51)85-59)80-79(55)83(93-13)81-57-33-34-58(82(81)84(80)94-14)78-74-38-62-46(12)54(30-26-18-4)70(88-62)42-66-50(22-8)49(21-7)65(90-66)41-69-53(29-25-17-3)45(11)61(87-69)37-73(92-74)77(57)78;1-2;;/h35-42,55-58H,15-34H2,1-14H3;2H,1H3;;/q-4;;2*+2/b59-35-,60-36-,61-37-,62-38-,63-39-,64-40-,65-41-,66-42-,67-39-,68-40-,69-41-,70-42-,71-35-,72-36-,73-37-,74-38-
• InChIKey: GANFMLZWEFOLJY-AKIFYMARSA-N
• XLogP: 20.56
• TPSA: 146.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.55
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?

The IUPAC name of dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene (CID 5242876) is dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene.

What is the SMILES notation for dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?

The canonical SMILES for dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene is CCCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1c3C2CCC1c1c(OC)c3c(c(OC)c12)C1CCC3c2c1c1cc3nc(cc4[n-]c(cc5nc(cc2[n-]1)C(C)=C5CCCC)c(CC)c4CC)C(CCCC)=C3C.CO.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?

The InChIKey is GANFMLZWEFOLJY-AKIFYMARSA-N. The full InChI is InChI=1S/C84H94N8O2.CH4O.2Zn/c1-15-23-27-51-43(9)59-35-71-75-55-31-32-56(76(75)72(91-71)36-60-44(10)52(28-24-16-2)68(86-60)40-64-48(20-6)47(19-5)63(89-64)39-67(51)85-59)80-79(55)83(93-13)81-57-33-34-58(82(81)84(80)94-14)78-74-38-62-46(12)54(30-26-18-4)70(88-62)42-66-50(22-8)49(21-7)65(90-66)41-69-53(29-25-17-3)45(11)61(87-69)37-73(92-74)77(57)78;1-2;;/h35-42,55-58H,15-34H2,1-14H3;2H,1H3;;/q-4;;2*+2/b59-35-,60-36-,61-37-,62-38-,63-39-,64-40-,65-41-,66-42-,67-39-,68-40-,69-41-,70-42-,71-35-,72-36-,73-37-,74-38-;;;.

What are the key properties of dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?

dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene has a molecular weight of 1410.55 g/mol, XLogP of 20.56, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene is sourced from PubChem (CID 5242876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).