zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

C84H74N6O4S2Zn — CID 139261963

IUPACzinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-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)s4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)s5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C84H75N6O4S2.Zn/c1-81(2,3)51-23-35-67-55(43-51)56-44-52(82(4,5)6)24-36-68(56)89(67)73-41-39-71(95-73)77-63-31-29-61(86-63)75(47-15-19-49(20-16-47)79(91)93-13)59-27-28-60(85-59)76(48-17-21-50(22-18-48)80(92)94-14)62-30-32-64(87-62)78(66-34-33-65(77)88-66)72-40-42-74(96-72)90-69-37-25-53(83(7,8)9)45-57(69)58-46-54(84(10,11)12)26-38-70(58)90;/h15-46H,1-14H3,(H-,85,86,87,88,91,92);/q-1;+2/p-1/b75-59-,75-61-,76-60-,76-62-,77-63+,77-65+,78-64+,78-66+;
InChIKeyKFFJMRFNAHJDOM-UQQPLKDOSA-M
MW1361.08 g/mol
LogP21.66
Rot. Bonds8

About zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 139261963) has the molecular formula C84H74N6O4S2Zn and a molecular weight of 1361.08 g/mol. Its IUPAC name is zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namezinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID139261963
Molecular FormulaC84H74N6O4S2Zn
Molecular Weight1361.08 g/mol
Exact Mass1358.45
IUPAC Namezinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-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)s4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)s5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C84H75N6O4S2.Zn/c1-81(2,3)51-23-35-67-55(43-51)56-44-52(82(4,5)6)24-36-68(56)89(67)73-41-39-71(95-73)77-63-31-29-61(86-63)75(47-15-19-49(20-16-47)79(91)93-13)59-27-28-60(85-59)76(48-17-21-50(22-18-48)80(92)94-14)62-30-32-64(87-62)78(66-34-33-65(77)88-66)72-40-42-74(96-72)90-69-37-25-53(83(7,8)9)45-57(69)58-46-54(84(10,11)12)26-38-70(58)90;/h15-46H,1-14H3,(H-,85,86,87,88,91,92);/q-1;+2/p-1/b75-59-,75-61-,76-60-,76-62-,77-63+,77-65+,78-64+,78-66+;
InChIKeyKFFJMRFNAHJDOM-UQQPLKDOSA-M
XLogP21.66
TPSA116.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001361.08
LogP ≤ 521.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate with MolForge

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Related Compounds

ZINC 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid
CID 139213553
ZINC 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid
CID 139213554
5-[5-[3,6-Bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 139256062
ZINC methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 139261961
Methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 139261964
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
Methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 139261966
2-(4-tert-butylphenyl)-5-[4-[(E)-2-[10-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]phenyl]-1,3,4-oxadiazole
CID 12081241
[2-Acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate
CID 59350006
2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
CID 71290986
2-[2-[5-[5-[5-(9-Ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
CID 78051179
2-(4-Tert-butylphenyl)-5-[4-[2-[10-[2-(9-ethylcarbazol-3-yl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]phenyl]-1,3,4-oxadiazole
CID 85433875

Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 139261963) is zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-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)s4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)s5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is KFFJMRFNAHJDOM-UQQPLKDOSA-M. The full InChI is InChI=1S/C84H75N6O4S2.Zn/c1-81(2,3)51-23-35-67-55(43-51)56-44-52(82(4,5)6)24-36-68(56)89(67)73-41-39-71(95-73)77-63-31-29-61(86-63)75(47-15-19-49(20-16-47)79(91)93-13)59-27-28-60(85-59)76(48-17-21-50(22-18-48)80(92)94-14)62-30-32-64(87-62)78(66-34-33-65(77)88-66)72-40-42-74(96-72)90-69-37-25-53(83(7,8)9)45-57(69)58-46-54(84(10,11)12)26-38-70(58)90;/h15-46H,1-14H3,(H-,85,86,87,88,91,92);/q-1;+2/p-1/b75-59-,75-61-,76-60-,76-62-,77-63+,77-65+,78-64+,78-66+;.
What are the key properties of zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 1361.08 g/mol, XLogP of 21.66, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 139261963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).