zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid

C86H74N6O4Zn — CID 139213554

IUPACzinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3nc(c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C86H76N6O4.Zn/c1-83(2,3)55-25-41-73-61(45-55)62-46-56(84(4,5)6)26-42-74(62)91(73)59-29-21-51(22-30-59)79-69-37-35-67(88-69)77(49-13-17-53(18-14-49)81(93)94)65-33-34-66(87-65)78(50-15-19-54(20-16-50)82(95)96)68-36-38-70(89-68)80(72-40-39-71(79)90-72)52-23-31-60(32-24-52)92-75-43-27-57(85(7,8)9)47-63(75)64-48-58(86(10,11)12)28-44-76(64)92;/h13-48H,1-12H3,(H4,87,88,89,90,93,94,95,96);/q;+2/p-2/b77-65-,77-67-,78-66-,78-68-,79-69-,79-71-,80-70-,80-72-;
InChIKeyPJJQKYGWCCHCPG-KIDCKCMFSA-L
MW1320.97 g/mol
LogP21.36
Rot. Bonds8

About zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid

zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid (PubChem CID 139213554) has the molecular formula C86H74N6O4Zn and a molecular weight of 1320.97 g/mol. Its IUPAC name is zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid.

Molecular Properties

Compound Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid
PubChem CID139213554
Molecular FormulaC86H74N6O4Zn
Molecular Weight1320.97 g/mol
Exact Mass1318.51
IUPAC Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3nc(c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C86H76N6O4.Zn/c1-83(2,3)55-25-41-73-61(45-55)62-46-56(84(4,5)6)26-42-74(62)91(73)59-29-21-51(22-30-59)79-69-37-35-67(88-69)77(49-13-17-53(18-14-49)81(93)94)65-33-34-66(87-65)78(50-15-19-54(20-16-50)82(95)96)68-36-38-70(89-68)80(72-40-39-71(79)90-72)52-23-31-60(32-24-52)92-75-43-27-57(85(7,8)9)47-63(75)64-48-58(86(10,11)12)28-44-76(64)92;/h13-48H,1-12H3,(H4,87,88,89,90,93,94,95,96);/q;+2/p-2/b77-65-,77-67-,78-66-,78-68-,79-69-,79-71-,80-70-,80-72-;
InChIKeyPJJQKYGWCCHCPG-KIDCKCMFSA-L
XLogP21.36
TPSA138.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.97
LogP ≤ 521.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid
CID 50925638
4,4'-(9H-Carbazole-3,6-diyl)dibenzoic acid
CID 102265509
9-[4-[4-(3,6-Dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid
CID 102346573
9,9'-(1,4-Phenylene)bis(9H-carbazole-3,6-dicarboxylic acid)
CID 102450053
4-(3,6-Di-t-butyl-9h-carbazol-9-yl)benzoic acid
CID 122229656
5-(4'-Carboxyphenyl)-10,15,20-tri(4'-t-butylphenyl)porphyrin
CID 135424104
Tetra-(4-carboxy-phenyl) benzoporphyrin
CID 136464737
4-(3-(9-Ethyl-9h-carbazol-3-yl)acryloyl)benzoic acid
CID 155803493
13-[4-(7-Carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid
CID 143830808

Frequently Asked Questions

What is the IUPAC name of zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid?
The IUPAC name of 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) is zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid.
What is the SMILES notation for zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid?
The canonical SMILES for zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3nc(c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid?
The InChIKey is PJJQKYGWCCHCPG-KIDCKCMFSA-L. The full InChI is InChI=1S/C86H76N6O4.Zn/c1-83(2,3)55-25-41-73-61(45-55)62-46-56(84(4,5)6)26-42-74(62)91(73)59-29-21-51(22-30-59)79-69-37-35-67(88-69)77(49-13-17-53(18-14-49)81(93)94)65-33-34-66(87-65)78(50-15-19-54(20-16-50)82(95)96)68-36-38-70(89-68)80(72-40-39-71(79)90-72)52-23-31-60(32-24-52)92-75-43-27-57(85(7,8)9)47-63(75)64-48-58(86(10,11)12)28-44-76(64)92;/h13-48H,1-12H3,(H4,87,88,89,90,93,94,95,96);/q;+2/p-2/b77-65-,77-67-,78-66-,78-68-,79-69-,79-71-,80-70-,80-72-;.
What are the key properties of zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid?
zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid has a molecular weight of 1320.97 g/mol, XLogP of 21.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid is sourced from PubChem (CID 139213554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).