5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin

C64H66N4 — CID 135399612

IUPAC5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(/C=C/c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(/C=C/c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C64H66N4/c1-61(2,3)45-35-43(36-46(39-45)62(4,5)6)59-55-31-27-51(65-55)49(25-23-41-19-15-13-16-20-41)53-29-33-57(67-53)60(44-37-47(63(7,8)9)40-48(38-44)64(10,11)12)58-34-30-54(68-58)50(52-28-32-56(59)66-52)26-24-42-21-17-14-18-22-42/h13-40,65,68H,1-12H3/b25-23+,26-24+,51-49-,52-50-,53-49-,54-50-,59-55-,59-56-,60-57-,60-58-
InChIKeyBTNYNAFQMBIRSL-ASOGDHACSA-N
MW891.26 g/mol
LogP17.52
Rot. Bonds6

About 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin

5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin (PubChem CID 135399612) has the molecular formula C64H66N4 and a molecular weight of 891.26 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin
PubChem CID135399612
Molecular FormulaC64H66N4
Molecular Weight891.26 g/mol
Exact Mass890.53
IUPAC Name5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(/C=C/c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(/C=C/c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C64H66N4/c1-61(2,3)45-35-43(36-46(39-45)62(4,5)6)59-55-31-27-51(65-55)49(25-23-41-19-15-13-16-20-41)53-29-33-57(67-53)60(44-37-47(63(7,8)9)40-48(38-44)64(10,11)12)58-34-30-54(68-58)50(52-28-32-56(59)66-52)26-24-42-21-17-14-18-22-42/h13-40,65,68H,1-12H3/b25-23+,26-24+,51-49-,52-50-,53-49-,54-50-,59-55-,59-56-,60-57-,60-58-
InChIKeyBTNYNAFQMBIRSL-ASOGDHACSA-N
XLogP17.52
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.26
LogP ≤ 517.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-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
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
CID 135424755
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136863679
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethenylphenyl)-21,23-dihydroporphyrin
CID 136802568
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-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
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[(E)-2-phenylethenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin (CID 135399612) is 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(/C=C/c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(/C=C/c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin?
The InChIKey is BTNYNAFQMBIRSL-ASOGDHACSA-N. The full InChI is InChI=1S/C64H66N4/c1-61(2,3)45-35-43(36-46(39-45)62(4,5)6)59-55-31-27-51(65-55)49(25-23-41-19-15-13-16-20-41)53-29-33-57(67-53)60(44-37-47(63(7,8)9)40-48(38-44)64(10,11)12)58-34-30-54(68-58)50(52-28-32-56(59)66-52)26-24-42-21-17-14-18-22-42/h13-40,65,68H,1-12H3/b25-23+,26-24+,51-49-,52-50-,53-49-,54-50-,59-55-,59-56-,60-57-,60-58-.
What are the key properties of 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin?
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin has a molecular weight of 891.26 g/mol, XLogP of 17.52, 6 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[(E)-2-phenylethenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 135399612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).