9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid

C58H50N8O4 — CID 136828132

IUPAC9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc3ccc4ccc(C(=O)O)nc4c3n1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc3ccc4ccc(C(=O)O)nc4c3n2)C(CC)=C1C
InChIInChI=1S/C58H50N8O4/c1-9-35-27(5)49-47(39-21-17-31-13-15-33-19-23-41(57(67)68)61-55(33)53(31)59-39)50-29(7)37(11-3)45(65-50)26-46-38(12-4)30(8)52(66-46)48(51-28(6)36(10-2)44(64-51)25-43(35)63-49)40-22-18-32-14-16-34-20-24-42(58(69)70)62-56(34)54(32)60-40/h13-26,63,66H,9-12H2,1-8H3,(H,67,68)(H,69,70)/b43-25-,44-25-,45-26-,46-26-,49-47-,50-47-,51-48-,52-48-
InChIKeyVJLFBYYHLHEDRP-CETQFPDGSA-N
MW923.09 g/mol
LogP13.66
Rot. Bonds8

About 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid

9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid (PubChem CID 136828132) has the molecular formula C58H50N8O4 and a molecular weight of 923.09 g/mol. Its IUPAC name is 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid.

Molecular Properties

Compound Name9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid
PubChem CID136828132
Molecular FormulaC58H50N8O4
Molecular Weight923.09 g/mol
Exact Mass922.40
IUPAC Name9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc3ccc4ccc(C(=O)O)nc4c3n1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc3ccc4ccc(C(=O)O)nc4c3n2)C(CC)=C1C
InChIInChI=1S/C58H50N8O4/c1-9-35-27(5)49-47(39-21-17-31-13-15-33-19-23-41(57(67)68)61-55(33)53(31)59-39)50-29(7)37(11-3)45(65-50)26-46-38(12-4)30(8)52(66-46)48(51-28(6)36(10-2)44(64-51)25-43(35)63-49)40-22-18-32-14-16-34-20-24-42(58(69)70)62-56(34)54(32)60-40/h13-26,63,66H,9-12H2,1-8H3,(H,67,68)(H,69,70)/b43-25-,44-25-,45-26-,46-26-,49-47-,50-47-,51-48-,52-48-
InChIKeyVJLFBYYHLHEDRP-CETQFPDGSA-N
XLogP13.66
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.09
LogP ≤ 513.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid with MolForge

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Related Compounds

5,10,15-Tris(4-carboxyphenyl)corrole
CID 132526621
4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid
CID 171344617
bis(2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) cobalt(II) hydrate
CID 139055104
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
2,9-Dimethyl-1,10-phenanthrolinium dioxo(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
CID 139072259
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)nickelate(II) trihydrate
CID 139078943
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)manganate(II) trihydrate
CID 139082118
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) trihydrate
CID 139083399
9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)ferrate(III) tetrahydrate
CID 139083723
Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II) heptahydrate
CID 139085032
Pentakis(cobalt(2+));cobalt(3+);hexakis(1,10-phenanthroline-2,9-dicarboxylate);chloride
CID 139089141
Bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate
CID 139127545

Frequently Asked Questions

What is the IUPAC name of 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid?
The IUPAC name of 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid (CID 136828132) is 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid.
What is the SMILES notation for 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid?
The canonical SMILES for 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc3ccc4ccc(C(=O)O)nc4c3n1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc3ccc4ccc(C(=O)O)nc4c3n2)C(CC)=C1C.
What is the InChIKey of 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid?
The InChIKey is VJLFBYYHLHEDRP-CETQFPDGSA-N. The full InChI is InChI=1S/C58H50N8O4/c1-9-35-27(5)49-47(39-21-17-31-13-15-33-19-23-41(57(67)68)61-55(33)53(31)59-39)50-29(7)37(11-3)45(65-50)26-46-38(12-4)30(8)52(66-46)48(51-28(6)36(10-2)44(64-51)25-43(35)63-49)40-22-18-32-14-16-34-20-24-42(58(69)70)62-56(34)54(32)60-40/h13-26,63,66H,9-12H2,1-8H3,(H,67,68)(H,69,70)/b43-25-,44-25-,45-26-,46-26-,49-47-,50-47-,51-48-,52-48-.
What are the key properties of 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid?
9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid has a molecular weight of 923.09 g/mol, XLogP of 13.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[15-(9-carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid is sourced from PubChem (CID 136828132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).