2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

C44H24F8N4O4 — CID 54455347

IUPAC2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESOc1c(F)cc(C2=c3ccc([nH]3)=C(c3cc(F)c(O)c(F)c3)c3ccc([nH]3)C(c3cc(F)c(O)c(F)c3)=c3ccc([nH]3)=C(c3cc(F)c(O)c(F)c3)c3ccc2[nH]3)cc1F
InChIInChI=1S/C44H24F8N4O4/c45-21-9-17(10-22(46)41(21)57)37-29-1-2-30(53-29)38(18-11-23(47)42(58)24(48)12-18)32-5-6-34(55-32)40(20-15-27(51)44(60)28(52)16-20)36-8-7-35(56-36)39(33-4-3-31(37)54-33)19-13-25(49)43(59)26(50)14-19/h1-16,53-60H
InChIKeyUEGFASAPWWPCOV-UHFFFAOYSA-N
MW824.68 g/mol
LogP6.24
Rot. Bonds4

About 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (PubChem CID 54455347) has the molecular formula C44H24F8N4O4 and a molecular weight of 824.68 g/mol. Its IUPAC name is 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
PubChem CID54455347
Molecular FormulaC44H24F8N4O4
Molecular Weight824.68 g/mol
Exact Mass824.17
IUPAC Name2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESOc1c(F)cc(C2=c3ccc([nH]3)=C(c3cc(F)c(O)c(F)c3)c3ccc([nH]3)C(c3cc(F)c(O)c(F)c3)=c3ccc([nH]3)=C(c3cc(F)c(O)c(F)c3)c3ccc2[nH]3)cc1F
InChIInChI=1S/C44H24F8N4O4/c45-21-9-17(10-22(46)41(21)57)37-29-1-2-30(53-29)38(18-11-23(47)42(58)24(48)12-18)32-5-6-34(55-32)40(20-15-27(51)44(60)28(52)16-20)36-8-7-35(56-36)39(33-4-3-31(37)54-33)19-13-25(49)43(59)26(50)14-19/h1-16,53-60H
InChIKeyUEGFASAPWWPCOV-UHFFFAOYSA-N
XLogP6.24
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.68
LogP ≤ 56.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Related Compounds

Temoporfin
CID 60751
5,10,15,20-Tetrakis(4-hydroxyphenyl)porphyrin
CID 135438030
4-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135524769
4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol
CID 25158709
3-[10,15,20-Tris(3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
CID 122877
4-[15-(4-Hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135409863
4-(15-Phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 135428027
2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 162656321
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 162668394
Tetra(3-hydroxyphenyl)porphyrin
CID 135462976
5,10,15,20-Tetra(2-hydroxyphenyl)porphyrin
CID 135474844
CID 90976358
CID 90976358

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The IUPAC name of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (CID 54455347) is 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The canonical SMILES for 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is Oc1c(F)cc(C2=c3ccc([nH]3)=C(c3cc(F)c(O)c(F)c3)c3ccc([nH]3)C(c3cc(F)c(O)c(F)c3)=c3ccc([nH]3)=C(c3cc(F)c(O)c(F)c3)c3ccc2[nH]3)cc1F.
What is the InChIKey of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The InChIKey is UEGFASAPWWPCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F8N4O4/c45-21-9-17(10-22(46)41(21)57)37-29-1-2-30(53-29)38(18-11-23(47)42(58)24(48)12-18)32-5-6-34(55-32)40(20-15-27(51)44(60)28(52)16-20)36-8-7-35(56-36)39(33-4-3-31(37)54-33)19-13-25(49)43(59)26(50)14-19/h1-16,53-60H.
What are the key properties of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol has a molecular weight of 824.68 g/mol, XLogP of 6.24, 4 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 54455347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).