2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid

C62H54N4O18 — CID 118724830

IUPAC2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(OCC(=O)O)cc(OCC(=O)O)cc4OCC(=O)O)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(OCC(=O)O)cc(OCC(=O)O)cc5OCC(=O)O)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C62H54N4O18/c1-29-15-31(3)55(32(4)16-29)57-37-7-11-41(63-37)59(61-45(81-25-51(71)72)19-35(79-23-49(67)68)20-46(61)82-26-52(73)74)43-13-9-39(65-43)58(56-33(5)17-30(2)18-34(56)6)40-10-14-44(66-40)60(42-12-8-38(57)64-42)62-47(83-27-53(75)76)21-36(80-24-50(69)70)22-48(62)84-28-54(77)78/h7-22,63,66H,23-28H2,1-6H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b57-37+,57-38+,58-39+,58-40+,59-41+,59-43+,60-42+,60-44+
InChIKeyVNOHNTSORILXNT-LRYGNQHNSA-N
MW1143.12 g/mol
LogP9.95
Rot. Bonds22

About 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid

2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid (PubChem CID 118724830) has the molecular formula C62H54N4O18 and a molecular weight of 1143.12 g/mol. Its IUPAC name is 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid
PubChem CID118724830
Molecular FormulaC62H54N4O18
Molecular Weight1143.12 g/mol
Exact Mass1142.34
IUPAC Name2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(OCC(=O)O)cc(OCC(=O)O)cc4OCC(=O)O)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(OCC(=O)O)cc(OCC(=O)O)cc5OCC(=O)O)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C62H54N4O18/c1-29-15-31(3)55(32(4)16-29)57-37-7-11-41(63-37)59(61-45(81-25-51(71)72)19-35(79-23-49(67)68)20-46(61)82-26-52(73)74)43-13-9-39(65-43)58(56-33(5)17-30(2)18-34(56)6)40-10-14-44(66-40)60(42-12-8-38(57)64-42)62-47(83-27-53(75)76)21-36(80-24-50(69)70)22-48(62)84-28-54(77)78/h7-22,63,66H,23-28H2,1-6H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b57-37+,57-38+,58-39+,58-40+,59-41+,59-43+,60-42+,60-44+
InChIKeyVNOHNTSORILXNT-LRYGNQHNSA-N
XLogP9.95
TPSA336.54 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.12
LogP ≤ 59.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid?
The IUPAC name of 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid (CID 118724830) is 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid is Cc1cc(C)c(-c2c3nc(c(-c4c(OCC(=O)O)cc(OCC(=O)O)cc4OCC(=O)O)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(OCC(=O)O)cc(OCC(=O)O)cc5OCC(=O)O)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid?
The InChIKey is VNOHNTSORILXNT-LRYGNQHNSA-N. The full InChI is InChI=1S/C62H54N4O18/c1-29-15-31(3)55(32(4)16-29)57-37-7-11-41(63-37)59(61-45(81-25-51(71)72)19-35(79-23-49(67)68)20-46(61)82-26-52(73)74)43-13-9-39(65-43)58(56-33(5)17-30(2)18-34(56)6)40-10-14-44(66-40)60(42-12-8-38(57)64-42)62-47(83-27-53(75)76)21-36(80-24-50(69)70)22-48(62)84-28-54(77)78/h7-22,63,66H,23-28H2,1-6H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b57-37+,57-38+,58-39+,58-40+,59-41+,59-43+,60-42+,60-44+.
What are the key properties of 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid?
2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid has a molecular weight of 1143.12 g/mol, XLogP of 9.95, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid is sourced from PubChem (CID 118724830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).