4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid

C107H146N4O24 — CID 101141023

IUPAC4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid
SMILESO=C(O)CCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCC(=O)O)c1-c1c2nc(c(-c3c(OCCCCCCCCCCC(=O)O)cc(C(=O)O)cc3OCCCCCCCCCCC(=O)O)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCC(=O)O)cc(C(=O)O)cc3OCCCCCCCCCCC(=O)O)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C107H146N4O24/c112-93(113)49-37-25-13-1-7-19-31-43-63-130-87-69-76(105(124)125)70-88(131-64-44-32-20-8-2-14-26-38-50-94(114)115)102(87)99-81-57-55-79(108-81)75-80-56-58-82(109-80)100(103-89(132-65-45-33-21-9-3-15-27-39-51-95(116)117)71-77(106(126)127)72-90(103)133-66-46-34-22-10-4-16-28-40-52-96(118)119)84-60-62-86(111-84)101(85-61-59-83(99)110-85)104-91(134-67-47-35-23-11-5-17-29-41-53-97(120)121)73-78(107(128)129)74-92(104)135-68-48-36-24-12-6-18-30-42-54-98(122)123/h55-62,69-75,108,111H,1-54,63-68H2,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/b79-75-,80-75-,99-81+,99-83+,100-82+,100-84+,101-85+,101-86+
InChIKeyXIZCEZKNGVYXHJ-FTUUNFNGSA-N
MW1872.35 g/mol
LogP26.60
Rot. Bonds78

About 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid

4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid (PubChem CID 101141023) has the molecular formula C107H146N4O24 and a molecular weight of 1872.35 g/mol. Its IUPAC name is 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid.

Molecular Properties

Compound Name4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid
PubChem CID101141023
Molecular FormulaC107H146N4O24
Molecular Weight1872.35 g/mol
Exact Mass1871.03
IUPAC Name4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid
SMILESO=C(O)CCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCC(=O)O)c1-c1c2nc(c(-c3c(OCCCCCCCCCCC(=O)O)cc(C(=O)O)cc3OCCCCCCCCCCC(=O)O)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCC(=O)O)cc(C(=O)O)cc3OCCCCCCCCCCC(=O)O)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C107H146N4O24/c112-93(113)49-37-25-13-1-7-19-31-43-63-130-87-69-76(105(124)125)70-88(131-64-44-32-20-8-2-14-26-38-50-94(114)115)102(87)99-81-57-55-79(108-81)75-80-56-58-82(109-80)100(103-89(132-65-45-33-21-9-3-15-27-39-51-95(116)117)71-77(106(126)127)72-90(103)133-66-46-34-22-10-4-16-28-40-52-96(118)119)84-60-62-86(111-84)101(85-61-59-83(99)110-85)104-91(134-67-47-35-23-11-5-17-29-41-53-97(120)121)73-78(107(128)129)74-92(104)135-68-48-36-24-12-6-18-30-42-54-98(122)123/h55-62,69-75,108,111H,1-54,63-68H2,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/b79-75-,80-75-,99-81+,99-83+,100-82+,100-84+,101-85+,101-86+
InChIKeyXIZCEZKNGVYXHJ-FTUUNFNGSA-N
XLogP26.60
TPSA448.44 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds78
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001872.35
LogP ≤ 526.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid with MolForge

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Related Compounds

4-[10-[3-[10,20-bis[4-carboxy-2,6-bis(10-carboxydecyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-15-[4-carboxy-2,6-bis(10-carboxydecyl)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecyl)benzoic acid
CID 101163645
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin
CID 102010506
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 135451095
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 175941388
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136677887
2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014

Frequently Asked Questions

What is the IUPAC name of 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid?
The IUPAC name of 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid (CID 101141023) is 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid.
What is the SMILES notation for 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid?
The canonical SMILES for 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid is O=C(O)CCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCC(=O)O)c1-c1c2nc(c(-c3c(OCCCCCCCCCCC(=O)O)cc(C(=O)O)cc3OCCCCCCCCCCC(=O)O)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCC(=O)O)cc(C(=O)O)cc3OCCCCCCCCCCC(=O)O)c3nc(cc4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid?
The InChIKey is XIZCEZKNGVYXHJ-FTUUNFNGSA-N. The full InChI is InChI=1S/C107H146N4O24/c112-93(113)49-37-25-13-1-7-19-31-43-63-130-87-69-76(105(124)125)70-88(131-64-44-32-20-8-2-14-26-38-50-94(114)115)102(87)99-81-57-55-79(108-81)75-80-56-58-82(109-80)100(103-89(132-65-45-33-21-9-3-15-27-39-51-95(116)117)71-77(106(126)127)72-90(103)133-66-46-34-22-10-4-16-28-40-52-96(118)119)84-60-62-86(111-84)101(85-61-59-83(99)110-85)104-91(134-67-47-35-23-11-5-17-29-41-53-97(120)121)73-78(107(128)129)74-92(104)135-68-48-36-24-12-6-18-30-42-54-98(122)123/h55-62,69-75,108,111H,1-54,63-68H2,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/b79-75-,80-75-,99-81+,99-83+,100-82+,100-84+,101-85+,101-86+.
What are the key properties of 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid?
4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid has a molecular weight of 1872.35 g/mol, XLogP of 26.60, 78 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid is sourced from PubChem (CID 101141023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).