5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin

C62H66N4 — CID 136773315

IUPAC5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H66N4/c1-37-15-19-39(20-16-37)55-47-23-27-51(63-47)57(41-31-43(59(3,4)5)35-44(32-41)60(6,7)8)53-29-25-49(65-53)56(40-21-17-38(2)18-22-40)50-26-30-54(66-50)58(52-28-24-48(55)64-52)42-33-45(61(9,10)11)36-46(34-42)62(12,13)14/h15-36,63,66H,1-14H3/b55-47-,55-48-,56-49-,56-50-,57-51-,57-53-,58-52-,58-54-
InChIKeyJETCRZRUMWLWHY-LZRNDMPZSA-N
MW867.24 g/mol
LogP17.13
Rot. Bonds4

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

5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin (PubChem CID 136773315) has the molecular formula C62H66N4 and a molecular weight of 867.24 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
PubChem CID136773315
Molecular FormulaC62H66N4
Molecular Weight867.24 g/mol
Exact Mass866.53
IUPAC Name5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H66N4/c1-37-15-19-39(20-16-37)55-47-23-27-51(63-47)57(41-31-43(59(3,4)5)35-44(32-41)60(6,7)8)53-29-25-49(65-53)56(40-21-17-38(2)18-22-40)50-26-30-54(66-50)58(52-28-24-48(55)64-52)42-33-45(61(9,10)11)36-46(34-42)62(12,13)14/h15-36,63,66H,1-14H3/b55-47-,55-48-,56-49-,56-50-,57-51-,57-53-,58-52-,58-54-
InChIKeyJETCRZRUMWLWHY-LZRNDMPZSA-N
XLogP17.13
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.24
LogP ≤ 517.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

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
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
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
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
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 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin (CID 136773315) is 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)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 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin?
The InChIKey is JETCRZRUMWLWHY-LZRNDMPZSA-N. The full InChI is InChI=1S/C62H66N4/c1-37-15-19-39(20-16-37)55-47-23-27-51(63-47)57(41-31-43(59(3,4)5)35-44(32-41)60(6,7)8)53-29-25-49(65-53)56(40-21-17-38(2)18-22-40)50-26-30-54(66-50)58(52-28-24-48(55)64-52)42-33-45(61(9,10)11)36-46(34-42)62(12,13)14/h15-36,63,66H,1-14H3/b55-47-,55-48-,56-49-,56-50-,57-51-,57-53-,58-52-,58-54-.
What are the key properties of 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin?
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin has a molecular weight of 867.24 g/mol, XLogP of 17.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136773315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).