3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid

C40H34Br4N4O16 — CID 11665303

IUPAC3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
SMILESO=C(O)CCC1=C(CC(=O)O)c2nc1c(Br)c1nc(c(Br)c3[nH]c(c(CCC(=O)O)c3CC(=O)O)c(Br)c3[nH]c(c2Br)c(CCC(=O)O)c3CC(=O)O)C(CCC(=O)O)=C1CC(=O)O
InChIInChI=1S/C40H34Br4N4O16/c41-29-33-13(1-5-21(49)50)17(9-25(57)58)37(45-33)30(42)34-15(3-7-23(53)54)19(11-27(61)62)39(47-34)32(44)36-16(4-8-24(55)56)20(12-28(63)64)40(48-36)31(43)35-14(2-6-22(51)52)18(10-26(59)60)38(29)46-35/h45-46H,1-12H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b33-29+,34-30+,35-31+,36-32+,37-30+,38-29+,39-32+,40-31+
InChIKeyJJBVPCBLOHTURP-ILVVJPKQSA-N
MW1146.34 g/mol
LogP7.15
Rot. Bonds20

About 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid

3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 11665303) has the molecular formula C40H34Br4N4O16 and a molecular weight of 1146.34 g/mol. Its IUPAC name is 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
PubChem CID11665303
Molecular FormulaC40H34Br4N4O16
Molecular Weight1146.34 g/mol
Exact Mass1141.87
IUPAC Name3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
SMILESO=C(O)CCC1=C(CC(=O)O)c2nc1c(Br)c1nc(c(Br)c3[nH]c(c(CCC(=O)O)c3CC(=O)O)c(Br)c3[nH]c(c2Br)c(CCC(=O)O)c3CC(=O)O)C(CCC(=O)O)=C1CC(=O)O
InChIInChI=1S/C40H34Br4N4O16/c41-29-33-13(1-5-21(49)50)17(9-25(57)58)37(45-33)30(42)34-15(3-7-23(53)54)19(11-27(61)62)39(47-34)32(44)36-16(4-8-24(55)56)20(12-28(63)64)40(48-36)31(43)35-14(2-6-22(51)52)18(10-26(59)60)38(29)46-35/h45-46H,1-12H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b33-29+,34-30+,35-31+,36-32+,37-30+,38-29+,39-32+,40-31+
InChIKeyJJBVPCBLOHTURP-ILVVJPKQSA-N
XLogP7.15
TPSA355.76 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.34
LogP ≤ 57.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid (CID 11665303) is 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid is O=C(O)CCC1=C(CC(=O)O)c2nc1c(Br)c1nc(c(Br)c3[nH]c(c(CCC(=O)O)c3CC(=O)O)c(Br)c3[nH]c(c2Br)c(CCC(=O)O)c3CC(=O)O)C(CCC(=O)O)=C1CC(=O)O.
What is the InChIKey of 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is JJBVPCBLOHTURP-ILVVJPKQSA-N. The full InChI is InChI=1S/C40H34Br4N4O16/c41-29-33-13(1-5-21(49)50)17(9-25(57)58)37(45-33)30(42)34-15(3-7-23(53)54)19(11-27(61)62)39(47-34)32(44)36-16(4-8-24(55)56)20(12-28(63)64)40(48-36)31(43)35-14(2-6-22(51)52)18(10-26(59)60)38(29)46-35/h45-46H,1-12H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b33-29+,34-30+,35-31+,36-32+,37-30+,38-29+,39-32+,40-31+.
What are the key properties of 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1146.34 g/mol, XLogP of 7.15, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 11665303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).