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

C44H22F8N4O4 — CID 135469238

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

2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 135469238) has the molecular formula C44H22F8N4O4 and a molecular weight of 822.67 g/mol. Its IUPAC name is 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• PubChem CID: 135469238
• Molecular Formula: C44H22F8N4O4
• Molecular Weight: 822.67 g/mol
• Exact Mass: 822.15
• IUPAC Name: 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• SMILES: Oc1c(F)cc(-c2c3nc(c(-c4cc(F)c(O)c(F)c4)c4ccc([nH]4)c(-c4cc(F)c(O)c(F)c4)c4nc(c(-c5cc(F)c(O)c(F)c5)c5ccc2[nH]5)C=C4)C=C3)cc1F
• InChI: InChI=1S/C44H22F8N4O4/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/h1-16,53,56-60H/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-
• InChIKey: WXUZCELUUUXFHM-XXDGMDECSA-N
• XLogP: 11.26
• TPSA: 138.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.67
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The IUPAC name of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 135469238) is 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

What is the SMILES notation for 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The canonical SMILES for 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is Oc1c(F)cc(-c2c3nc(c(-c4cc(F)c(O)c(F)c4)c4ccc([nH]4)c(-c4cc(F)c(O)c(F)c4)c4nc(c(-c5cc(F)c(O)c(F)c5)c5ccc2[nH]5)C=C4)C=C3)cc1F.

What is the InChIKey of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The InChIKey is WXUZCELUUUXFHM-XXDGMDECSA-N. The full InChI is InChI=1S/C44H22F8N4O4/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/h1-16,53,56-60H/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-.

What are the key properties of 2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-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-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 135469238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).