5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin

C69H80N4O — CID 136729112

IUPAC5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-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)cc1
InChIInChI=1S/C69H80N4O/c1-64(2,3)45-32-42(33-46(38-45)65(4,5)6)61-54-26-24-52(70-54)60(41-20-22-51(74-19)23-21-41)53-25-27-55(71-53)62(43-34-47(66(7,8)9)39-48(35-43)67(10,11)12)57-29-31-59(73-57)63(58-30-28-56(61)72-58)44-36-49(68(13,14)15)40-50(37-44)69(16,17)18/h20-40,70,73H,1-19H3/b60-52-,60-53-,61-54-,61-56-,62-55-,62-57-,63-58-,63-59-
InChIKeyHHXUSDRJLGBAGI-SWPMMZLJSA-N
MW981.43 g/mol
LogP19.12
Rot. Bonds5

About 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin

5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136729112) has the molecular formula C69H80N4O and a molecular weight of 981.43 g/mol. Its IUPAC name is 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136729112
Molecular FormulaC69H80N4O
Molecular Weight981.43 g/mol
Exact Mass980.63
IUPAC Name5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-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)cc1
InChIInChI=1S/C69H80N4O/c1-64(2,3)45-32-42(33-46(38-45)65(4,5)6)61-54-26-24-52(70-54)60(41-20-22-51(74-19)23-21-41)53-25-27-55(71-53)62(43-34-47(66(7,8)9)39-48(35-43)67(10,11)12)57-29-31-59(73-57)63(58-30-28-56(61)72-58)44-36-49(68(13,14)15)40-50(37-44)69(16,17)18/h20-40,70,73H,1-19H3/b60-52-,60-53-,61-54-,61-56-,62-55-,62-57-,63-58-,63-59-
InChIKeyHHXUSDRJLGBAGI-SWPMMZLJSA-N
XLogP19.12
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.43
LogP ≤ 519.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin with MolForge

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Related Compounds

5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
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
CID 102263484
CID 102263484
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin (CID 136729112) is 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin is COc1ccc(-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)cc1.
What is the InChIKey of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is HHXUSDRJLGBAGI-SWPMMZLJSA-N. The full InChI is InChI=1S/C69H80N4O/c1-64(2,3)45-32-42(33-46(38-45)65(4,5)6)61-54-26-24-52(70-54)60(41-20-22-51(74-19)23-21-41)53-25-27-55(71-53)62(43-34-47(66(7,8)9)39-48(35-43)67(10,11)12)57-29-31-59(73-57)63(58-30-28-56(61)72-58)44-36-49(68(13,14)15)40-50(37-44)69(16,17)18/h20-40,70,73H,1-19H3/b60-52-,60-53-,61-54-,61-56-,62-55-,62-57-,63-58-,63-59-.
What are the key properties of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin?
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 981.43 g/mol, XLogP of 19.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136729112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).