5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin

C84H110N4O8 — CID 138455535

IUPAC5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin
SMILESCCC(C)COc1cc(OCC(C)CC)cc(-c2c3nc(c(-c4cc(OCC(C)CC)cc(OCC(C)CC)c4)c4ccc([nH]4)c(-c4cc(OCC(C)CC)cc(OCC(C)CC)c4)c4nc(c(-c5cc(OCC(C)CC)cc(OCC(C)CC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C84H110N4O8/c1-17-53(9)45-89-65-33-61(34-66(41-65)90-46-54(10)18-2)81-73-25-27-75(85-73)82(62-35-67(91-47-55(11)19-3)42-68(36-62)92-48-56(12)20-4)77-29-31-79(87-77)84(64-39-71(95-51-59(15)23-7)44-72(40-64)96-52-60(16)24-8)80-32-30-78(88-80)83(76-28-26-74(81)86-76)63-37-69(93-49-57(13)21-5)43-70(38-63)94-50-58(14)22-6/h25-44,53-60,85,88H,17-24,45-52H2,1-16H3/b81-73-,81-74-,82-75-,82-77-,83-76-,83-78-,84-79-,84-80-
InChIKeyYVGRIJWQRVULKG-QOXVGFMUSA-N
MW1303.82 g/mol
LogP22.72
Rot. Bonds36

About 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin (PubChem CID 138455535) has the molecular formula C84H110N4O8 and a molecular weight of 1303.82 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin
PubChem CID138455535
Molecular FormulaC84H110N4O8
Molecular Weight1303.82 g/mol
Exact Mass1302.83
IUPAC Name5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin
SMILESCCC(C)COc1cc(OCC(C)CC)cc(-c2c3nc(c(-c4cc(OCC(C)CC)cc(OCC(C)CC)c4)c4ccc([nH]4)c(-c4cc(OCC(C)CC)cc(OCC(C)CC)c4)c4nc(c(-c5cc(OCC(C)CC)cc(OCC(C)CC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C84H110N4O8/c1-17-53(9)45-89-65-33-61(34-66(41-65)90-46-54(10)18-2)81-73-25-27-75(85-73)82(62-35-67(91-47-55(11)19-3)42-68(36-62)92-48-56(12)20-4)77-29-31-79(87-77)84(64-39-71(95-51-59(15)23-7)44-72(40-64)96-52-60(16)24-8)80-32-30-78(88-80)83(76-28-26-74(81)86-76)63-37-69(93-49-57(13)21-5)43-70(38-63)94-50-58(14)22-6/h25-44,53-60,85,88H,17-24,45-52H2,1-16H3/b81-73-,81-74-,82-75-,82-77-,83-76-,83-78-,84-79-,84-80-
InChIKeyYVGRIJWQRVULKG-QOXVGFMUSA-N
XLogP22.72
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001303.82
LogP ≤ 522.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Temoporfin
CID 60751
Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
3-[10,15,20-Tris(3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
CID 122877
5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[2,3,5,6-Tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135960762
5,15-Bis(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11578252
2-[3-[12-[3,5-Bis(2-hydroxyethoxy)phenyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-5-(2-hydroxyethoxy)phenoxy]ethanol
CID 46888620
5-[12-(3,5-Dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol
CID 46888621
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
5-(4-Methoxyphenyl)-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135438406

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin (CID 138455535) is 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin is CCC(C)COc1cc(OCC(C)CC)cc(-c2c3nc(c(-c4cc(OCC(C)CC)cc(OCC(C)CC)c4)c4ccc([nH]4)c(-c4cc(OCC(C)CC)cc(OCC(C)CC)c4)c4nc(c(-c5cc(OCC(C)CC)cc(OCC(C)CC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin?
The InChIKey is YVGRIJWQRVULKG-QOXVGFMUSA-N. The full InChI is InChI=1S/C84H110N4O8/c1-17-53(9)45-89-65-33-61(34-66(41-65)90-46-54(10)18-2)81-73-25-27-75(85-73)82(62-35-67(91-47-55(11)19-3)42-68(36-62)92-48-56(12)20-4)77-29-31-79(87-77)84(64-39-71(95-51-59(15)23-7)44-72(40-64)96-52-60(16)24-8)80-32-30-78(88-80)83(76-28-26-74(81)86-76)63-37-69(93-49-57(13)21-5)43-70(38-63)94-50-58(14)22-6/h25-44,53-60,85,88H,17-24,45-52H2,1-16H3/b81-73-,81-74-,82-75-,82-77-,83-76-,83-78-,84-79-,84-80-.
What are the key properties of 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin?
5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin has a molecular weight of 1303.82 g/mol, XLogP of 22.72, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[3,5-bis(2-methylbutoxy)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 138455535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).