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

C44H22Br8N4O4 — CID 86280290

IUPAC2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1c(Br)cc(-c2c3nc(c(-c4cc(Br)c(O)c(Br)c4)c4ccc([nH]4)c(-c4cc(Br)c(O)c(Br)c4)c4nc(c(-c5cc(Br)c(O)c(Br)c5)c5ccc2[nH]5)C=C4)C=C3)cc1Br
InChIInChI=1S/C44H22Br8N4O4/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-
InChIKeyHLEAALYDIBPCAV-XXDGMDECSA-N
MW1309.92 g/mol
LogP16.25
Rot. Bonds4

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

2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 86280290) has the molecular formula C44H22Br8N4O4 and a molecular weight of 1309.92 g/mol. Its IUPAC name is 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID86280290
Molecular FormulaC44H22Br8N4O4
Molecular Weight1309.92 g/mol
Exact Mass1301.51
IUPAC Name2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1c(Br)cc(-c2c3nc(c(-c4cc(Br)c(O)c(Br)c4)c4ccc([nH]4)c(-c4cc(Br)c(O)c(Br)c4)c4nc(c(-c5cc(Br)c(O)c(Br)c5)c5ccc2[nH]5)C=C4)C=C3)cc1Br
InChIInChI=1S/C44H22Br8N4O4/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-
InChIKeyHLEAALYDIBPCAV-XXDGMDECSA-N
XLogP16.25
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.92
LogP ≤ 516.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135469238
5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol
CID 136714961
4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc
CID 175076695
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008
cobalt(2+);5,10,15,20-tetrakis(4-bromophenyl)-21,23-dihydroporphyrin
CID 175743178
copper;5,10,15,20-tetrakis(3,5-dichlorophenyl)-21,23-dihydroporphyrin
CID 174944569
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933
cobalt(2+);5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 175701182
5-methoxy-2-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 136703562

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 86280290) is 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is Oc1c(Br)cc(-c2c3nc(c(-c4cc(Br)c(O)c(Br)c4)c4ccc([nH]4)c(-c4cc(Br)c(O)c(Br)c4)c4nc(c(-c5cc(Br)c(O)c(Br)c5)c5ccc2[nH]5)C=C4)C=C3)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is HLEAALYDIBPCAV-XXDGMDECSA-N. The full InChI is InChI=1S/C44H22Br8N4O4/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-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 1309.92 g/mol, XLogP of 16.25, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 86280290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).