4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C63H42N4O5 — CID 102526302

IUPAC4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(Oc5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(Oc5ccccc5)cc4)c4nc(c(-c5ccc(Oc6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C63H42N4O5/c68-63(69)44-18-16-40(17-19-44)59-51-32-34-53(64-51)60(41-20-26-48(27-21-41)70-45-10-4-1-5-11-45)55-36-38-57(66-55)62(43-24-30-50(31-25-43)72-47-14-8-3-9-15-47)58-39-37-56(67-58)61(54-35-33-52(59)65-54)42-22-28-49(29-23-42)71-46-12-6-2-7-13-46/h1-39,64,67H,(H,68,69)/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-
InChIKeyCMMBRYSHQNYTNR-CKYGRQDQSA-N
MW935.05 g/mol
LogP16.40
Rot. Bonds11

About 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 102526302) has the molecular formula C63H42N4O5 and a molecular weight of 935.05 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID102526302
Molecular FormulaC63H42N4O5
Molecular Weight935.05 g/mol
Exact Mass934.32
IUPAC Name4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(Oc5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(Oc5ccccc5)cc4)c4nc(c(-c5ccc(Oc6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C63H42N4O5/c68-63(69)44-18-16-40(17-19-44)59-51-32-34-53(64-51)60(41-20-26-48(27-21-41)70-45-10-4-1-5-11-45)55-36-38-57(66-55)62(43-24-30-50(31-25-43)72-47-14-8-3-9-15-47)58-39-37-56(67-58)61(54-35-33-52(59)65-54)42-22-28-49(29-23-42)71-46-12-6-2-7-13-46/h1-39,64,67H,(H,68,69)/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-
InChIKeyCMMBRYSHQNYTNR-CKYGRQDQSA-N
XLogP16.40
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.05
LogP ≤ 516.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
5-[4-[10,15,20-Tris[4-(3,5-dicarboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 44322946
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
3-[10-[3-(2-Hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135960763
3-[15,20-Bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135960764
3-[15,20-Bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
CID 135960765
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
5,10,15,20-Tetrakis(4-carboxymethyloxyphenyl)-21H,23H-porphine
CID 16133335

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 102526302) is 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(Oc5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(Oc5ccccc5)cc4)c4nc(c(-c5ccc(Oc6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is CMMBRYSHQNYTNR-CKYGRQDQSA-N. The full InChI is InChI=1S/C63H42N4O5/c68-63(69)44-18-16-40(17-19-44)59-51-32-34-53(64-51)60(41-20-26-48(27-21-41)70-45-10-4-1-5-11-45)55-36-38-57(66-55)62(43-24-30-50(31-25-43)72-47-14-8-3-9-15-47)58-39-37-56(67-58)61(54-35-33-52(59)65-54)42-22-28-49(29-23-42)71-46-12-6-2-7-13-46/h1-39,64,67H,(H,68,69)/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-.
What are the key properties of 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 935.05 g/mol, XLogP of 16.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-phenoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 102526302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).