5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

C76H94N4 — CID 135451950

IUPAC5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C76H94N4/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18/h25-44,77,80H,1-24H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyQDJDXOLMFCSORQ-ZOUHOBQGSA-N
MW1063.62 g/mol
LogP21.70
Rot. Bonds4

About 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (PubChem CID 135451950) has the molecular formula C76H94N4 and a molecular weight of 1063.62 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
PubChem CID135451950
Molecular FormulaC76H94N4
Molecular Weight1063.62 g/mol
Exact Mass1062.75
IUPAC Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C76H94N4/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18/h25-44,77,80H,1-24H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyQDJDXOLMFCSORQ-ZOUHOBQGSA-N
XLogP21.70
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.62
LogP ≤ 521.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,15-Diphenyl-21H,23H-porphine
CID 10895852
5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin
CID 135401562
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
5,10,15,20-Tetraphenyl-21,22-dihydroporphyrin
CID 70186
21,22,23,24-Tetraazapentacyclo(16.2.1.1(2,5).1(8,11).1(12,15))tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene, 4,9,14,19-tetrapropyl-
CID 130573
5,15-Dibromo-10,20-diphenylporphine
CID 11192872
5,15-Diphenyl-2,3,22,24-tetrahydroporphyrin
CID 11719635
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 135405350
Ttmapp
CID 135433388
meso-Octamethylcalix(4)pyrrole
CID 634396
10,15-Dihydro-5H-diindolo(3,2-a:3',2'-c)carbazole
CID 13707158
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-phenyl)-porphyrin
CID 5250181

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (CID 135451950) is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The InChIKey is QDJDXOLMFCSORQ-ZOUHOBQGSA-N. The full InChI is InChI=1S/C76H94N4/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18/h25-44,77,80H,1-24H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.
What are the key properties of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin has a molecular weight of 1063.62 g/mol, XLogP of 21.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).