zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

C88H78N6O4Zn — CID 139261965

IUPACzinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C88H79N6O4.Zn/c1-85(2,3)57-27-43-75-63(47-57)64-48-58(86(4,5)6)28-44-76(64)93(75)61-31-23-53(24-32-61)81-71-39-37-69(90-71)79(51-15-19-55(20-16-51)83(95)97-13)67-35-36-68(89-67)80(52-17-21-56(22-18-52)84(96)98-14)70-38-40-72(91-70)82(74-42-41-73(81)92-74)54-25-33-62(34-26-54)94-77-45-29-59(87(7,8)9)49-65(77)66-50-60(88(10,11)12)30-46-78(66)94;/h15-50H,1-14H3,(H-,89,90,91,92,95,96);/q-1;+2/p-1/b79-67-,79-69-,80-68-,80-70-,81-71-,81-73-,82-72-,82-74-;
InChIKeyADCJDOYOYZUWPS-OBAPGLDFSA-M
MW1349.02 g/mol
LogP21.54
Rot. Bonds8

About zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 139261965) has the molecular formula C88H78N6O4Zn and a molecular weight of 1349.02 g/mol. Its IUPAC name is zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namezinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID139261965
Molecular FormulaC88H78N6O4Zn
Molecular Weight1349.02 g/mol
Exact Mass1346.54
IUPAC Namezinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C88H79N6O4.Zn/c1-85(2,3)57-27-43-75-63(47-57)64-48-58(86(4,5)6)28-44-76(64)93(75)61-31-23-53(24-32-61)81-71-39-37-69(90-71)79(51-15-19-55(20-16-51)83(95)97-13)67-35-36-68(89-67)80(52-17-21-56(22-18-52)84(96)98-14)70-38-40-72(91-70)82(74-42-41-73(81)92-74)54-25-33-62(34-26-54)94-77-45-29-59(87(7,8)9)49-65(77)66-50-60(88(10,11)12)30-46-78(66)94;/h15-50H,1-14H3,(H-,89,90,91,92,95,96);/q-1;+2/p-1/b79-67-,79-69-,80-68-,80-70-,81-71-,81-73-,82-72-,82-74-;
InChIKeyADCJDOYOYZUWPS-OBAPGLDFSA-M
XLogP21.54
TPSA116.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.02
LogP ≤ 521.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,5-di(carbazol-9-yl)benzoate
CID 59638298
9-[4-[4-(3,6-Dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid
CID 102346573
Methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136901894
methyl 2-(4-(9H-carbazol-9-yl)phenyl)quinoline-4-carboxylate
CID 162718597
3-[2,2-Bis(1-ethyl-2-methylindol-3-yl)ethenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
CID 21910421
2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid
CID 159513220
Dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate
CID 12983124
Methyl 5,6-diphenylindolo[2,1-a]isoquinoline-3-carboxylate
CID 101508459
Diethyl 2,5-bis(9-ethyl-9H-carbazol-3-yl)terephthalate
CID 122224257
Diethyl 2,5-bis(9-octyl-9H-carbazol-3-yl)terephthalate
CID 122224258
Diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate
CID 122224259
3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
CID 135022651

Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 139261965) is zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is ADCJDOYOYZUWPS-OBAPGLDFSA-M. The full InChI is InChI=1S/C88H79N6O4.Zn/c1-85(2,3)57-27-43-75-63(47-57)64-48-58(86(4,5)6)28-44-76(64)93(75)61-31-23-53(24-32-61)81-71-39-37-69(90-71)79(51-15-19-55(20-16-51)83(95)97-13)67-35-36-68(89-67)80(52-17-21-56(22-18-52)84(96)98-14)70-38-40-72(91-70)82(74-42-41-73(81)92-74)54-25-33-62(34-26-54)94-77-45-29-59(87(7,8)9)49-65(77)66-50-60(88(10,11)12)30-46-78(66)94;/h15-50H,1-14H3,(H-,89,90,91,92,95,96);/q-1;+2/p-1/b79-67-,79-69-,80-68-,80-70-,81-71-,81-73-,82-72-,82-74-;.
What are the key properties of zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 1349.02 g/mol, XLogP of 21.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 139261965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).