5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin

C46H28F6N4O2 — CID 136880995

IUPAC5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cccc(OC)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc(c(-c4c(F)cccc4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C46H28F6N4O2/c1-57-37-13-6-14-38(58-2)46(37)45-35-21-19-33(55-35)43(40-25(49)9-4-10-26(40)50)31-17-15-29(53-31)42(39-23(47)7-3-8-24(39)48)30-16-18-32(54-30)44(34-20-22-36(45)56-34)41-27(51)11-5-12-28(41)52/h3-22,53,56H,1-2H3/b42-29+,42-30+,43-31+,43-33+,44-32+,44-34+,45-35+,45-36+
InChIKeyZBTGJZZWJQSGCG-FPJMEILPSA-N
MW782.74 g/mol
LogP12.18
Rot. Bonds6

About 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin

5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136880995) has the molecular formula C46H28F6N4O2 and a molecular weight of 782.74 g/mol. Its IUPAC name is 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136880995
Molecular FormulaC46H28F6N4O2
Molecular Weight782.74 g/mol
Exact Mass782.21
IUPAC Name5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cccc(OC)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc(c(-c4c(F)cccc4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C46H28F6N4O2/c1-57-37-13-6-14-38(58-2)46(37)45-35-21-19-33(55-35)43(40-25(49)9-4-10-26(40)50)31-17-15-29(53-31)42(39-23(47)7-3-8-24(39)48)30-16-18-32(54-30)44(34-20-22-36(45)56-34)41-27(51)11-5-12-28(41)52/h3-22,53,56H,1-2H3/b42-29+,42-30+,43-31+,43-33+,44-32+,44-34+,45-35+,45-36+
InChIKeyZBTGJZZWJQSGCG-FPJMEILPSA-N
XLogP12.18
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
iron;5,10,15,20-tetrakis(2-methoxyphenyl)-21,23-dihydroporphyrin
CID 175061750
5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136740277
N-[2-[15-[2,6-bis(cyclopentanecarbonylamino)phenyl]-10,20-bis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]-3-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 140575218
4-fluoro-2-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole
CID 65434615
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-[10,15,20-tris[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]-dimethylsilane
CID 5256072
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide
CID 137120097
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin (CID 136880995) is 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin is COc1cccc(OC)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc(c(-c4c(F)cccc4F)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is ZBTGJZZWJQSGCG-FPJMEILPSA-N. The full InChI is InChI=1S/C46H28F6N4O2/c1-57-37-13-6-14-38(58-2)46(37)45-35-21-19-33(55-35)43(40-25(49)9-4-10-26(40)50)31-17-15-29(53-31)42(39-23(47)7-3-8-24(39)48)30-16-18-32(54-30)44(34-20-22-36(45)56-34)41-27(51)11-5-12-28(41)52/h3-22,53,56H,1-2H3/b42-29+,42-30+,43-31+,43-33+,44-32+,44-34+,45-35+,45-36+.
What are the key properties of 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 782.74 g/mol, XLogP of 12.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136880995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).