4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid

C62H64N4O4 — CID 163537824

IUPAC4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid
SMILESCCCCC(CC)Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(CC(CC)CCCC)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)C4=CCC2N4)C=C3)cc1
InChIInChI=1S/C62H64N4O4/c1-5-9-11-39(7-3)37-41-13-17-43(18-14-41)57-49-29-33-53(63-49)59(45-21-25-47(26-22-45)61(67)68)55-35-31-51(65-55)58(44-19-15-42(16-20-44)38-40(8-4)12-10-6-2)52-32-36-56(66-52)60(54-34-30-50(57)64-54)46-23-27-48(28-24-46)62(69)70/h13-31,33-36,39-40,52,63,66H,5-12,32,37-38H2,1-4H3,(H,67,68)(H,69,70)/b57-49-,58-51-,59-53-,60-54-
InChIKeyDYNCRUGQLOPRIY-WHCMMYJFSA-N
MW929.22 g/mol
LogP12.43
Rot. Bonds18

About 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid

4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid (PubChem CID 163537824) has the molecular formula C62H64N4O4 and a molecular weight of 929.22 g/mol. Its IUPAC name is 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid
PubChem CID163537824
Molecular FormulaC62H64N4O4
Molecular Weight929.22 g/mol
Exact Mass928.49
IUPAC Name4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid
SMILESCCCCC(CC)Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(CC(CC)CCCC)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)C4=CCC2N4)C=C3)cc1
InChIInChI=1S/C62H64N4O4/c1-5-9-11-39(7-3)37-41-13-17-43(18-14-41)57-49-29-33-53(63-49)59(45-21-25-47(26-22-45)61(67)68)55-35-31-51(65-55)58(44-19-15-42(16-20-44)38-40(8-4)12-10-6-2)52-32-36-56(66-52)60(54-34-30-50(57)64-54)46-23-27-48(28-24-46)62(69)70/h13-31,33-36,39-40,52,63,66H,5-12,32,37-38H2,1-4H3,(H,67,68)(H,69,70)/b57-49-,58-51-,59-53-,60-54-
InChIKeyDYNCRUGQLOPRIY-WHCMMYJFSA-N
XLogP12.43
TPSA127.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.22
LogP ≤ 512.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid with MolForge

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Related Compounds

4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 162272184
4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 123916616
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
4-[2-(sulfanylmethyl)tridecyl]benzoic acid
CID 21492427
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681
2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid
CID 150193409
[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139924156
(10Z,14Z,19Z)-5-butyl-5,10,15,20-tetraphenyl-22,23-dihydro-21H-porphyrin
CID 10919474
benzoic acid;2-ethylhexyl benzoate
CID 90214866
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid (CID 163537824) is 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid is CCCCC(CC)Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(CC(CC)CCCC)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)C4=CCC2N4)C=C3)cc1.
What is the InChIKey of 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
The InChIKey is DYNCRUGQLOPRIY-WHCMMYJFSA-N. The full InChI is InChI=1S/C62H64N4O4/c1-5-9-11-39(7-3)37-41-13-17-43(18-14-41)57-49-29-33-53(63-49)59(45-21-25-47(26-22-45)61(67)68)55-35-31-51(65-55)58(44-19-15-42(16-20-44)38-40(8-4)12-10-6-2)52-32-36-56(66-52)60(54-34-30-50(57)64-54)46-23-27-48(28-24-46)62(69)70/h13-31,33-36,39-40,52,63,66H,5-12,32,37-38H2,1-4H3,(H,67,68)(H,69,70)/b57-49-,58-51-,59-53-,60-54-.
What are the key properties of 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid has a molecular weight of 929.22 g/mol, XLogP of 12.43, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 163537824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).