21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid

C68H44N8O8 — CID 121456409

IUPAC21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c3c(-c4ccc(C(=O)O)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C(=O)O)cc2)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C48H30N4O8.C20H14N4/c53-45(54)29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(10-4-27)46(55)56)43(28-5-11-31(12-6-28)47(57)58)44(41)52(40)38-20-13-32(14-21-38)48(59)60;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-25,49H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);1-12,21-22H/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyJTDSEYZVHDMOIN-XFLVUXMMSA-N
MW1101.15 g/mol
LogP14.57
Rot. Bonds8

About 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid

21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid (PubChem CID 121456409) has the molecular formula C68H44N8O8 and a molecular weight of 1101.15 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid
PubChem CID121456409
Molecular FormulaC68H44N8O8
Molecular Weight1101.15 g/mol
Exact Mass1100.33
IUPAC Name21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c3c(-c4ccc(C(=O)O)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C(=O)O)cc2)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C48H30N4O8.C20H14N4/c53-45(54)29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(10-4-27)46(55)56)43(28-5-11-31(12-6-28)47(57)58)44(41)52(40)38-20-13-32(14-21-38)48(59)60;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-25,49H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);1-12,21-22H/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyJTDSEYZVHDMOIN-XFLVUXMMSA-N
XLogP14.57
TPSA253.06 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.15
LogP ≤ 514.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid?
The IUPAC name of 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid (CID 121456409) is 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid.
What is the SMILES notation for 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid?
The canonical SMILES for 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c3c(-c4ccc(C(=O)O)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C(=O)O)cc2)C=C6)[nH]5)C=C4)cc1.
What is the InChIKey of 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid?
The InChIKey is JTDSEYZVHDMOIN-XFLVUXMMSA-N. The full InChI is InChI=1S/C48H30N4O8.C20H14N4/c53-45(54)29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(10-4-27)46(55)56)43(28-5-11-31(12-6-28)47(57)58)44(41)52(40)38-20-13-32(14-21-38)48(59)60;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-25,49H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);1-12,21-22H/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-.
What are the key properties of 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid?
21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid has a molecular weight of 1101.15 g/mol, XLogP of 14.57, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid is sourced from PubChem (CID 121456409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).