2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol

C44H22F8N4O4 — CID 10033387

IUPAC2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
SMILESOc1c(F)ccc(-c2c3nc(c(-c4ccc(F)c(O)c4F)c4ccc([nH]4)c(-c4ccc(F)c(O)c4F)c4ccc([nH]4)c(-c4ccc(F)c(O)c4F)c4nc2C=C4)C=C3)c1F
InChIInChI=1S/C44H22F8N4O4/c45-21-5-1-17(37(49)41(21)57)33-25-9-11-27(53-25)34(18-2-6-22(46)42(58)38(18)50)29-13-15-31(55-29)36(20-4-8-24(48)44(60)40(20)52)32-16-14-30(56-32)35(28-12-10-26(33)54-28)19-3-7-23(47)43(59)39(19)51/h1-16,53-54,57-60H/b33-25-,33-26-,34-27-,34-29-,35-28-,35-30-,36-31-,36-32-
InChIKeyUWNSQCHHSXEROA-UBFKHXMESA-N
MW822.67 g/mol
LogP11.26
Rot. Bonds4

About 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol

2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol (PubChem CID 10033387) has the molecular formula C44H22F8N4O4 and a molecular weight of 822.67 g/mol. Its IUPAC name is 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
PubChem CID10033387
Molecular FormulaC44H22F8N4O4
Molecular Weight822.67 g/mol
Exact Mass822.15
IUPAC Name2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
SMILESOc1c(F)ccc(-c2c3nc(c(-c4ccc(F)c(O)c4F)c4ccc([nH]4)c(-c4ccc(F)c(O)c4F)c4ccc([nH]4)c(-c4ccc(F)c(O)c4F)c4nc2C=C4)C=C3)c1F
InChIInChI=1S/C44H22F8N4O4/c45-21-5-1-17(37(49)41(21)57)33-25-9-11-27(53-25)34(18-2-6-22(46)42(58)38(18)50)29-13-15-31(55-29)36(20-4-8-24(48)44(60)40(20)52)32-16-14-30(56-32)35(28-12-10-26(33)54-28)19-3-7-23(47)43(59)39(19)51/h1-16,53-54,57-60H/b33-25-,33-26-,34-27-,34-29-,35-28-,35-30-,36-31-,36-32-
InChIKeyUWNSQCHHSXEROA-UBFKHXMESA-N
XLogP11.26
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.67
LogP ≤ 511.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

5,10,15,20-tetrakis(2,4-difluorophenyl)-21,22-dihydroporphyrin
CID 10327777
2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135469238
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
5,10,15,20-tetrakis(2,5-dichlorophenyl)-21,23-dihydroporphyrin;zinc
CID 175086452
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin
CID 136825566
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin
CID 135882310
cobalt(2+);5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 175701182
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol (CID 10033387) is 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol is Oc1c(F)ccc(-c2c3nc(c(-c4ccc(F)c(O)c4F)c4ccc([nH]4)c(-c4ccc(F)c(O)c4F)c4ccc([nH]4)c(-c4ccc(F)c(O)c4F)c4nc2C=C4)C=C3)c1F.
What is the InChIKey of 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol?
The InChIKey is UWNSQCHHSXEROA-UBFKHXMESA-N. The full InChI is InChI=1S/C44H22F8N4O4/c45-21-5-1-17(37(49)41(21)57)33-25-9-11-27(53-25)34(18-2-6-22(46)42(58)38(18)50)29-13-15-31(55-29)36(20-4-8-24(48)44(60)40(20)52)32-16-14-30(56-32)35(28-12-10-26(33)54-28)19-3-7-23(47)43(59)39(19)51/h1-16,53-54,57-60H/b33-25-,33-26-,34-27-,34-29-,35-28-,35-30-,36-31-,36-32-.
What are the key properties of 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol?
2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol has a molecular weight of 822.67 g/mol, XLogP of 11.26, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[10,15,20-tris(2,4-difluoro-3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 10033387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).