zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid

C92H77N5O2Zn — CID 140768695

IUPACzinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4cc5c6ccc7c8cccc9c(-c%10ccc(C(C)(C)C)cc%10)cc%10c(c98)c8c7c6c(cc8n%10Cc6cc(C(C)(C)C)cc(C(C)(C)C)c6)c(c6ccc2[n-]6)c5n4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C92H78N5O2.Zn/c1-48-37-50(3)78(51(4)38-48)84-72-33-31-69(93-72)65(28-21-54-19-22-57(23-20-54)89(98)99)70-32-34-74(94-70)85(79-52(5)39-49(2)40-53(79)6)75-44-67-64-30-29-63-61-17-16-18-62-66(56-24-26-58(27-25-56)90(7,8)9)45-76-86(80(61)62)87-77(97(76)47-55-41-59(91(10,11)12)43-60(42-55)92(13,14)15)46-68(81(64)83(63)87)82(88(67)96-75)71-35-36-73(84)95-71;/h16-20,22-27,29-46H,47H2,1-15H3,(H2-,93,94,95,96,98,99);/q-1;+2/p-1/b69-65-,70-65-,82-71-,84-72-,84-73+,85-74+,85-75+;
InChIKeyKJKUWXKBCYFNEA-HCWNXPHVSA-M
MW1350.05 g/mol
LogP23.10
Rot. Bonds6

About zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid

zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid (PubChem CID 140768695) has the molecular formula C92H77N5O2Zn and a molecular weight of 1350.05 g/mol. Its IUPAC name is zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Namezinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid
PubChem CID140768695
Molecular FormulaC92H77N5O2Zn
Molecular Weight1350.05 g/mol
Exact Mass1347.54
IUPAC Namezinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4cc5c6ccc7c8cccc9c(-c%10ccc(C(C)(C)C)cc%10)cc%10c(c98)c8c7c6c(cc8n%10Cc6cc(C(C)(C)C)cc(C(C)(C)C)c6)c(c6ccc2[n-]6)c5n4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C92H78N5O2.Zn/c1-48-37-50(3)78(51(4)38-48)84-72-33-31-69(93-72)65(28-21-54-19-22-57(23-20-54)89(98)99)70-32-34-74(94-70)85(79-52(5)39-49(2)40-53(79)6)75-44-67-64-30-29-63-61-17-16-18-62-66(56-24-26-58(27-25-56)90(7,8)9)45-76-86(80(61)62)87-77(97(76)47-55-41-59(91(10,11)12)43-60(42-55)92(13,14)15)46-68(81(64)83(63)87)82(88(67)96-75)71-35-36-73(84)95-71;/h16-20,22-27,29-46H,47H2,1-15H3,(H2-,93,94,95,96,98,99);/q-1;+2/p-1/b69-65-,70-65-,82-71-,84-72-,84-73+,85-74+,85-75+;
InChIKeyKJKUWXKBCYFNEA-HCWNXPHVSA-M
XLogP23.10
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.05
LogP ≤ 523.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid with MolForge

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(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid?
The IUPAC name of zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid (CID 140768695) is zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid.
What is the SMILES notation for zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid?
The canonical SMILES for zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid is Cc1cc(C)c(-c2c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4cc5c6ccc7c8cccc9c(-c%10ccc(C(C)(C)C)cc%10)cc%10c(c98)c8c7c6c(cc8n%10Cc6cc(C(C)(C)C)cc(C(C)(C)C)c6)c(c6ccc2[n-]6)c5n4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid?
The InChIKey is KJKUWXKBCYFNEA-HCWNXPHVSA-M. The full InChI is InChI=1S/C92H78N5O2.Zn/c1-48-37-50(3)78(51(4)38-48)84-72-33-31-69(93-72)65(28-21-54-19-22-57(23-20-54)89(98)99)70-32-34-74(94-70)85(79-52(5)39-49(2)40-53(79)6)75-44-67-64-30-29-63-61-17-16-18-62-66(56-24-26-58(27-25-56)90(7,8)9)45-76-86(80(61)62)87-77(97(76)47-55-41-59(91(10,11)12)43-60(42-55)92(13,14)15)46-68(81(64)83(63)87)82(88(67)96-75)71-35-36-73(84)95-71;/h16-20,22-27,29-46H,47H2,1-15H3,(H2-,93,94,95,96,98,99);/q-1;+2/p-1/b69-65-,70-65-,82-71-,84-72-,84-73+,85-74+,85-75+;.
What are the key properties of zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid?
zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid has a molecular weight of 1350.05 g/mol, XLogP of 23.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid is sourced from PubChem (CID 140768695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).