2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C46H20F10N4O4 — CID 164886114

IUPAC2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c(-c3ccccc3C(=O)O)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C46H20F10N4O4/c47-35-33(36(48)40(52)43(55)39(35)51)31-25-13-9-21(57-25)29(17-5-1-3-7-19(17)45(61)62)22-10-14-26(58-22)32(34-37(49)41(53)44(56)42(54)38(34)50)28-16-12-24(60-28)30(23-11-15-27(31)59-23)18-6-2-4-8-20(18)46(63)64/h1-16,57,60H,(H,61,62)(H,63,64)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+
InChIKeyGFOKBARKOAPKSK-IBRKNYKGSA-N
MW882.67 g/mol
LogP12.11
Rot. Bonds6

About 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 164886114) has the molecular formula C46H20F10N4O4 and a molecular weight of 882.67 g/mol. Its IUPAC name is 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID164886114
Molecular FormulaC46H20F10N4O4
Molecular Weight882.67 g/mol
Exact Mass882.13
IUPAC Name2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c(-c3ccccc3C(=O)O)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C46H20F10N4O4/c47-35-33(36(48)40(52)43(55)39(35)51)31-25-13-9-21(57-25)29(17-5-1-3-7-19(17)45(61)62)22-10-14-26(58-22)32(34-37(49)41(53)44(56)42(54)38(34)50)28-16-12-24(60-28)30(23-11-15-27(31)59-23)18-6-2-4-8-20(18)46(63)64/h1-16,57,60H,(H,61,62)(H,63,64)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+
InChIKeyGFOKBARKOAPKSK-IBRKNYKGSA-N
XLogP12.11
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.67
LogP ≤ 512.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 164886114) is 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccccc1-c1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c(-c3ccccc3C(=O)O)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is GFOKBARKOAPKSK-IBRKNYKGSA-N. The full InChI is InChI=1S/C46H20F10N4O4/c47-35-33(36(48)40(52)43(55)39(35)51)31-25-13-9-21(57-25)29(17-5-1-3-7-19(17)45(61)62)22-10-14-26(58-22)32(34-37(49)41(53)44(56)42(54)38(34)50)28-16-12-24(60-28)30(23-11-15-27(31)59-23)18-6-2-4-8-20(18)46(63)64/h1-16,57,60H,(H,61,62)(H,63,64)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+.
What are the key properties of 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 882.67 g/mol, XLogP of 12.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-(2-carboxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 164886114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).