5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin

C61H64N4 — CID 118491319

IUPAC5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
SMILESCn1c2ccc1c(-c1ccc(C(C)(C)C)cc1)c1nc(c(-c3ccc(C(C)(C)C)cc3)c3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3nc(c2-c2ccc(C(C)(C)C)cc2)C=C3)C=C1
InChIInChI=1S/C61H64N4/c1-58(2,3)42-22-14-38(15-23-42)54-46-30-31-47(62-46)55(39-16-24-43(25-17-39)59(4,5)6)49-33-35-51(64-49)57(41-20-28-45(29-21-41)61(10,11)12)53-37-36-52(65(53)13)56(50-34-32-48(54)63-50)40-18-26-44(27-19-40)60(7,8)9/h14-37,62H,1-13H3/b54-46-,54-48-,55-47-,55-49-,56-50-,56-52-,57-51-,57-53-
InChIKeyXUTYGTSPKDMCGP-NEVWMPLJSA-N
MW853.21 g/mol
LogP16.52
Rot. Bonds4

About 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin

5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin (PubChem CID 118491319) has the molecular formula C61H64N4 and a molecular weight of 853.21 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
PubChem CID118491319
Molecular FormulaC61H64N4
Molecular Weight853.21 g/mol
Exact Mass852.51
IUPAC Name5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
SMILESCn1c2ccc1c(-c1ccc(C(C)(C)C)cc1)c1nc(c(-c3ccc(C(C)(C)C)cc3)c3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3nc(c2-c2ccc(C(C)(C)C)cc2)C=C3)C=C1
InChIInChI=1S/C61H64N4/c1-58(2,3)42-22-14-38(15-23-42)54-46-30-31-47(62-46)55(39-16-24-43(25-17-39)59(4,5)6)49-33-35-51(64-49)57(41-20-28-45(29-21-41)61(10,11)12)53-37-36-52(65(53)13)56(50-34-32-48(54)63-50)40-18-26-44(27-19-40)60(7,8)9/h14-37,62H,1-13H3/b54-46-,54-48-,55-47-,55-49-,56-50-,56-52-,57-51-,57-53-
InChIKeyXUTYGTSPKDMCGP-NEVWMPLJSA-N
XLogP16.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.21
LogP ≤ 516.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15,20-tetrakis(4-tert-butylphenyl)-22,24-dihydroporphyrin-2-amine
CID 177400396
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
24,26-dimethyl-6,15,20-tris(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 132530319
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione
CID 10952992

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin (CID 118491319) is 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin is Cn1c2ccc1c(-c1ccc(C(C)(C)C)cc1)c1nc(c(-c3ccc(C(C)(C)C)cc3)c3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3nc(c2-c2ccc(C(C)(C)C)cc2)C=C3)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin?
The InChIKey is XUTYGTSPKDMCGP-NEVWMPLJSA-N. The full InChI is InChI=1S/C61H64N4/c1-58(2,3)42-22-14-38(15-23-42)54-46-30-31-47(62-46)55(39-16-24-43(25-17-39)59(4,5)6)49-33-35-51(64-49)57(41-20-28-45(29-21-41)61(10,11)12)53-37-36-52(65(53)13)56(50-34-32-48(54)63-50)40-18-26-44(27-19-40)60(7,8)9/h14-37,62H,1-13H3/b54-46-,54-48-,55-47-,55-49-,56-50-,56-52-,57-51-,57-53-.
What are the key properties of 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin?
5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin has a molecular weight of 853.21 g/mol, XLogP of 16.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin is sourced from PubChem (CID 118491319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).