5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione

C48H18F8N4O8 — CID 138115788

IUPAC5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3c4nc(c(-c5c(F)c(F)c(O)c(F)c5F)c5ccc([nH]5)c(-c5ccc6c(c5)C(=O)OC6=O)c5nc(c(-c6c(F)c(F)c(O)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)ccc21
InChIInChI=1S/C48H18F8N4O8/c49-35-33(36(50)40(54)43(61)39(35)53)31-25-9-5-21(57-25)29(15-1-3-17-19(13-15)47(65)67-45(17)63)22-6-10-26(58-22)32(34-37(51)41(55)44(62)42(56)38(34)52)28-12-8-24(60-28)30(23-7-11-27(31)59-23)16-2-4-18-20(14-16)48(66)68-46(18)64/h1-14,57,60-62H/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+
InChIKeyLMZUIQRJOOCESN-IBRKNYKGSA-N
MW930.68 g/mol
LogP10.47
Rot. Bonds4

About 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione

5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione (PubChem CID 138115788) has the molecular formula C48H18F8N4O8 and a molecular weight of 930.68 g/mol. Its IUPAC name is 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione
PubChem CID138115788
Molecular FormulaC48H18F8N4O8
Molecular Weight930.68 g/mol
Exact Mass930.10
IUPAC Name5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3c4nc(c(-c5c(F)c(F)c(O)c(F)c5F)c5ccc([nH]5)c(-c5ccc6c(c5)C(=O)OC6=O)c5nc(c(-c6c(F)c(F)c(O)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)ccc21
InChIInChI=1S/C48H18F8N4O8/c49-35-33(36(50)40(54)43(61)39(35)53)31-25-9-5-21(57-25)29(15-1-3-17-19(13-15)47(65)67-45(17)63)22-6-10-26(58-22)32(34-37(51)41(55)44(62)42(56)38(34)52)28-12-8-24(60-28)30(23-7-11-27(31)59-23)16-2-4-18-20(14-16)48(66)68-46(18)64/h1-14,57,60-62H/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+
InChIKeyLMZUIQRJOOCESN-IBRKNYKGSA-N
XLogP10.47
TPSA184.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.68
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione (CID 138115788) is 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3c4nc(c(-c5c(F)c(F)c(O)c(F)c5F)c5ccc([nH]5)c(-c5ccc6c(c5)C(=O)OC6=O)c5nc(c(-c6c(F)c(F)c(O)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)ccc21.
What is the InChIKey of 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione?
The InChIKey is LMZUIQRJOOCESN-IBRKNYKGSA-N. The full InChI is InChI=1S/C48H18F8N4O8/c49-35-33(36(50)40(54)43(61)39(35)53)31-25-9-5-21(57-25)29(15-1-3-17-19(13-15)47(65)67-45(17)63)22-6-10-26(58-22)32(34-37(51)41(55)44(62)42(56)38(34)52)28-12-8-24(60-28)30(23-7-11-27(31)59-23)16-2-4-18-20(14-16)48(66)68-46(18)64/h1-14,57,60-62H/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+.
What are the key properties of 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione?
5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione has a molecular weight of 930.68 g/mol, XLogP of 10.47, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-(1,3-dioxo-2-benzofuran-5-yl)-10,20-bis(2,3,5,6-tetrafluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 138115788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).