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

C99H138N4O5 — CID 136916252

IUPAC4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C99H138N4O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-76-106-84-62-56-80(57-63-84)96-89-70-68-87(100-89)95(79-52-54-83(55-53-79)99(104)105)88-69-71-90(101-88)97(81-58-64-85(65-59-81)107-77-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)92-73-75-94(103-92)98(93-74-72-91(96)102-93)82-60-66-86(67-61-82)108-78-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-75,100,103H,4-51,76-78H2,1-3H3,(H,104,105)/b95-87-,95-88-,96-89-,96-91-,97-90-,97-92-,98-93-,98-94-
InChIKeyWVWXNVUOYRSPNZ-RSRVNCKPSA-N
MW1464.22 g/mol
LogP30.94
Rot. Bonds59

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

4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 136916252) has the molecular formula C99H138N4O5 and a molecular weight of 1464.22 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID136916252
Molecular FormulaC99H138N4O5
Molecular Weight1464.22 g/mol
Exact Mass1463.07
IUPAC Name4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C99H138N4O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-76-106-84-62-56-80(57-63-84)96-89-70-68-87(100-89)95(79-52-54-83(55-53-79)99(104)105)88-69-71-90(101-88)97(81-58-64-85(65-59-81)107-77-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)92-73-75-94(103-92)98(93-74-72-91(96)102-93)82-60-66-86(67-61-82)108-78-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-75,100,103H,4-51,76-78H2,1-3H3,(H,104,105)/b95-87-,95-88-,96-89-,96-91-,97-90-,97-92-,98-93-,98-94-
InChIKeyWVWXNVUOYRSPNZ-RSRVNCKPSA-N
XLogP30.94
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001464.22
LogP ≤ 530.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
CID 71566806
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid
CID 136716479
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
CID 136670908

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 136916252) is 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is CCCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is WVWXNVUOYRSPNZ-RSRVNCKPSA-N. The full InChI is InChI=1S/C99H138N4O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-76-106-84-62-56-80(57-63-84)96-89-70-68-87(100-89)95(79-52-54-83(55-53-79)99(104)105)88-69-71-90(101-88)97(81-58-64-85(65-59-81)107-77-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)92-73-75-94(103-92)98(93-74-72-91(96)102-93)82-60-66-86(67-61-82)108-78-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-75,100,103H,4-51,76-78H2,1-3H3,(H,104,105)/b95-87-,95-88-,96-89-,96-91-,97-90-,97-92-,98-93-,98-94-.
What are the key properties of 4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1464.22 g/mol, XLogP of 30.94, 59 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-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 136916252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).