zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid

C92H79N5O2Zn — CID 140768690

IUPACzinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4cc5c6c7c4cccc7c4cccc7c(-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/C92H80N5O2.Zn/c1-50-40-52(3)80(53(4)41-50)85-74-34-32-70(93-74)67(31-24-56-22-25-59(26-23-56)89(98)99)71-33-35-75(94-71)86(81-54(5)42-51(2)43-55(81)6)77-39-37-73(96-77)84(72-36-38-76(85)95-72)69-48-79-88-83-64(19-17-21-66(69)83)63-18-16-20-65-68(58-27-29-60(30-28-58)90(7,8)9)47-78(87(88)82(63)65)97(79)49-57-44-61(91(10,11)12)46-62(45-57)92(13,14)15;/h16-23,25-30,32-48H,49H2,1-15H3,(H2-,93,94,95,96,98,99);/q-1;+2/p-1/b70-67-,71-67-,84-72-,84-73-,85-74+,85-76+,86-75+,86-77+;
InChIKeyXUFPJQUCRDIXFZ-VTMMRFJXSA-M
MW1352.07 g/mol
LogP22.91
Rot. Bonds7

About zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid

zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid (PubChem CID 140768690) has the molecular formula C92H79N5O2Zn and a molecular weight of 1352.07 g/mol. Its IUPAC name is zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Namezinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
PubChem CID140768690
Molecular FormulaC92H79N5O2Zn
Molecular Weight1352.07 g/mol
Exact Mass1349.55
IUPAC Namezinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4cc5c6c7c4cccc7c4cccc7c(-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/C92H80N5O2.Zn/c1-50-40-52(3)80(53(4)41-50)85-74-34-32-70(93-74)67(31-24-56-22-25-59(26-23-56)89(98)99)71-33-35-75(94-71)86(81-54(5)42-51(2)43-55(81)6)77-39-37-73(96-77)84(72-36-38-76(85)95-72)69-48-79-88-83-64(19-17-21-66(69)83)63-18-16-20-65-68(58-27-29-60(30-28-58)90(7,8)9)47-78(87(88)82(63)65)97(79)49-57-44-61(91(10,11)12)46-62(45-57)92(13,14)15;/h16-23,25-30,32-48H,49H2,1-15H3,(H2-,93,94,95,96,98,99);/q-1;+2/p-1/b70-67-,71-67-,84-72-,84-73-,85-74+,85-76+,86-75+,86-77+;
InChIKeyXUFPJQUCRDIXFZ-VTMMRFJXSA-M
XLogP22.91
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.07
LogP ≤ 522.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid with MolForge

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Related Compounds

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4-(5,5,8,8-Tetramethyl-6,7-dihydrobenzo[f]indole-1-carbonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
The IUPAC name of zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid (CID 140768690) is zinc 4-[2-[15-[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]-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-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
The canonical SMILES for zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid is Cc1cc(C)c(-c2c3nc(c(-c4cc5c6c7c4cccc7c4cccc7c(-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-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
The InChIKey is XUFPJQUCRDIXFZ-VTMMRFJXSA-M. The full InChI is InChI=1S/C92H80N5O2.Zn/c1-50-40-52(3)80(53(4)41-50)85-74-34-32-70(93-74)67(31-24-56-22-25-59(26-23-56)89(98)99)71-33-35-75(94-71)86(81-54(5)42-51(2)43-55(81)6)77-39-37-73(96-77)84(72-36-38-76(85)95-72)69-48-79-88-83-64(19-17-21-66(69)83)63-18-16-20-65-68(58-27-29-60(30-28-58)90(7,8)9)47-78(87(88)82(63)65)97(79)49-57-44-61(91(10,11)12)46-62(45-57)92(13,14)15;/h16-23,25-30,32-48H,49H2,1-15H3,(H2-,93,94,95,96,98,99);/q-1;+2/p-1/b70-67-,71-67-,84-72-,84-73-,85-74+,85-76+,86-75+,86-77+;.
What are the key properties of zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?
zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid has a molecular weight of 1352.07 g/mol, XLogP of 22.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[2-[15-[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]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 140768690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).