zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene

C70H60Cl4N4O4Zn — CID 56953923

About zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene

zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene (PubChem CID 56953923) has the molecular formula C70H60Cl4N4O4Zn and a molecular weight of 1228.48 g/mol. Its IUPAC name is zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene.

Molecular Properties

• Compound Name: zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene
• PubChem CID: 56953923
• Molecular Formula: C70H60Cl4N4O4Zn
• Molecular Weight: 1228.48 g/mol
• Exact Mass: 1224.27
• IUPAC Name: zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene
• SMILES: Clc1cccc(Cl)c1-c1c2nc(c3c4ccc([n-]4)c(-c4c(Cl)cccc4Cl)c4nc(c(c5ccc1[n-]5)-c1cccc(c1)OCCCCCCCCOc1ccc5cc(ccc5c1)OCCCCCCCCOc1cccc-3c1)C=C4)C=C2.[Zn+2]
• InChI: InChI=1S/C70H60Cl4N4O4.Zn/c71-53-21-15-22-54(72)67(53)69-61-33-29-57(75-61)65-47-17-13-19-49(43-47)79-37-9-5-1-3-7-11-39-81-51-27-25-46-42-52(28-26-45(46)41-51)82-40-12-8-4-2-6-10-38-80-50-20-14-18-48(44-50)66(59-31-35-63(69)77-59)60-32-36-64(78-60)70(62-34-30-58(65)76-62)68-55(73)23-16-24-56(68)74;/h13-36,41-44H,1-12,37-40H2;/q-2;+2/b65-57-,65-58-,66-59-,66-60-,69-61-,69-63+,70-62-,70-64+
• InChIKey: GBPGMRLKFQCELG-QTOWVJHXSA-N
• XLogP: 20.26
• TPSA: 90.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.48
LogP ≤ 5	20.26
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 zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene?

The IUPAC name of zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene (CID 56953923) is zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene.

What is the SMILES notation for zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene?

The canonical SMILES for zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene is Clc1cccc(Cl)c1-c1c2nc(c3c4ccc([n-]4)c(-c4c(Cl)cccc4Cl)c4nc(c(c5ccc1[n-]5)-c1cccc(c1)OCCCCCCCCOc1ccc5cc(ccc5c1)OCCCCCCCCOc1cccc-3c1)C=C4)C=C2.[Zn+2].

What is the InChIKey of zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene?

The InChIKey is GBPGMRLKFQCELG-QTOWVJHXSA-N. The full InChI is InChI=1S/C70H60Cl4N4O4.Zn/c71-53-21-15-22-54(72)67(53)69-61-33-29-57(75-61)65-47-17-13-19-49(43-47)79-37-9-5-1-3-7-11-39-81-51-27-25-46-42-52(28-26-45(46)41-51)82-40-12-8-4-2-6-10-38-80-50-20-14-18-48(44-50)66(59-31-35-63(69)77-59)60-32-36-64(78-60)70(62-34-30-58(65)76-62)68-55(73)23-16-24-56(68)74;/h13-36,41-44H,1-12,37-40H2;/q-2;+2/b65-57-,65-58-,66-59-,66-60-,69-61-,69-63+,70-62-,70-64+;.

What are the key properties of zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene?

zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene has a molecular weight of 1228.48 g/mol, XLogP of 20.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene is sourced from PubChem (CID 56953923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).