zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid

C94H79N5O2Zn — CID 140768694

IUPACzinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(C#Cc4cc5c6c7c4cccc7c4cccc7c(-c8ccc(C(C)(C)C)cc8)cc(c6c74)n5Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C94H80N5O2.Zn/c1-52-42-54(3)83(55(4)43-52)87-77-38-34-73(95-77)70(32-24-58-22-25-61(26-23-58)91(100)101)74-35-39-78(96-74)88(84-56(5)44-53(2)45-57(84)6)80-41-37-76(98-80)71(75-36-40-79(87)97-75)33-29-62-48-81-89-85-66(62)18-16-19-67(85)68-20-17-21-69-72(60-27-30-63(31-28-60)92(7,8)9)50-82(90(89)86(68)69)99(81)51-59-46-64(93(10,11)12)49-65(47-59)94(13,14)15;/h16-23,25-28,30-31,34-50H,51H2,1-15H3,(H2-,95,96,97,98,100,101);/q-1;+2/p-1/b73-70-,74-70-,75-71-,76-71-,87-77+,87-79+,88-78+,88-80+;
InChIKeyKSLYGVKMPMYFKP-XIJGYUSNSA-M
MW1376.09 g/mol
LogP22.64
Rot. Bonds6

About zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid

zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid (PubChem CID 140768694) has the molecular formula C94H79N5O2Zn and a molecular weight of 1376.09 g/mol. Its IUPAC name is zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Namezinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
PubChem CID140768694
Molecular FormulaC94H79N5O2Zn
Molecular Weight1376.09 g/mol
Exact Mass1373.55
IUPAC Namezinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(C#Cc4cc5c6c7c4cccc7c4cccc7c(-c8ccc(C(C)(C)C)cc8)cc(c6c74)n5Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C94H80N5O2.Zn/c1-52-42-54(3)83(55(4)43-52)87-77-38-34-73(95-77)70(32-24-58-22-25-61(26-23-58)91(100)101)74-35-39-78(96-74)88(84-56(5)44-53(2)45-57(84)6)80-41-37-76(98-80)71(75-36-40-79(87)97-75)33-29-62-48-81-89-85-66(62)18-16-19-67(85)68-20-17-21-69-72(60-27-30-63(31-28-60)92(7,8)9)50-82(90(89)86(68)69)99(81)51-59-46-64(93(10,11)12)49-65(47-59)94(13,14)15;/h16-23,25-28,30-31,34-50H,51H2,1-15H3,(H2-,95,96,97,98,100,101);/q-1;+2/p-1/b73-70-,74-70-,75-71-,76-71-,87-77+,87-79+,88-78+,88-80+;
InChIKeyKSLYGVKMPMYFKP-XIJGYUSNSA-M
XLogP22.64
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.09
LogP ≤ 522.64
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-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
2-[4-[[5-[(4-Tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074661
4-[7,7,10,10-Tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10051862
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
4-(5,5,8,8-Tetramethyl-6,7-dihydrobenzo[f]indole-1-carbonyl)benzoic acid
CID 44313199
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145

Frequently Asked Questions

What is the IUPAC name of zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
The IUPAC name of zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid (CID 140768694) is zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid.
What is the SMILES notation for zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
The canonical SMILES for zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid is Cc1cc(C)c(-c2c3nc(c(C#Cc4cc5c6c7c4cccc7c4cccc7c(-c8ccc(C(C)(C)C)cc8)cc(c6c74)n5Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
The InChIKey is KSLYGVKMPMYFKP-XIJGYUSNSA-M. The full InChI is InChI=1S/C94H80N5O2.Zn/c1-52-42-54(3)83(55(4)43-52)87-77-38-34-73(95-77)70(32-24-58-22-25-61(26-23-58)91(100)101)74-35-39-78(96-74)88(84-56(5)44-53(2)45-57(84)6)80-41-37-76(98-80)71(75-36-40-79(87)97-75)33-29-62-48-81-89-85-66(62)18-16-19-67(85)68-20-17-21-69-72(60-27-30-63(31-28-60)92(7,8)9)50-82(90(89)86(68)69)99(81)51-59-46-64(93(10,11)12)49-65(47-59)94(13,14)15;/h16-23,25-28,30-31,34-50H,51H2,1-15H3,(H2-,95,96,97,98,100,101);/q-1;+2/p-1/b73-70-,74-70-,75-71-,76-71-,87-77+,87-79+,88-78+,88-80+;.
What are the key properties of zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid has a molecular weight of 1376.09 g/mol, XLogP of 22.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 140768694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).