5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin

C37H20Br6N4 — CID 137266912

IUPAC5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin
SMILESBrc1cccc(Br)c1-c1c2nc(c3ccc([nH]3)c(-c3c(Br)cccc3Br)c3ccc([nH]3)c(-c3c(Br)cccc3Br)c3ccc1[nH]3)C=C2
InChIInChI=1S/C37H20Br6N4/c38-18-4-1-5-19(39)32(18)35-26-12-10-24(44-26)25-11-13-27(45-25)36(33-20(40)6-2-7-21(33)41)29-15-17-31(47-29)37(30-16-14-28(35)46-30)34-22(42)8-3-9-23(34)43/h1-17,44,46-47H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyQSLYPEADKWQUEF-QKUKPUCPSA-N
MW1000.02 g/mol
LogP14.27
Rot. Bonds3

About 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin

5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin (PubChem CID 137266912) has the molecular formula C37H20Br6N4 and a molecular weight of 1000.02 g/mol. Its IUPAC name is 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin
PubChem CID137266912
Molecular FormulaC37H20Br6N4
Molecular Weight1000.02 g/mol
Exact Mass993.68
IUPAC Name5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin
SMILESBrc1cccc(Br)c1-c1c2nc(c3ccc([nH]3)c(-c3c(Br)cccc3Br)c3ccc([nH]3)c(-c3c(Br)cccc3Br)c3ccc1[nH]3)C=C2
InChIInChI=1S/C37H20Br6N4/c38-18-4-1-5-19(39)32(18)35-26-12-10-24(44-26)25-11-13-27(45-25)36(33-20(40)6-2-7-21(33)41)29-15-17-31(47-29)37(30-16-14-28(35)46-30)34-22(42)8-3-9-23(34)43/h1-17,44,46-47H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyQSLYPEADKWQUEF-QKUKPUCPSA-N
XLogP14.27
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.02
LogP ≤ 514.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

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
[3,5-dibromo-4-[10,15,20-tris(2,6-dibromo-4-trimethylsilylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-trimethylsilane
CID 167499514
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
ruthenium(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)-21,23-dihydroporphyrin;dichloride
CID 135487438
5,10,15,20-tetrakis(4-bromo-2,6-dichlorophenyl)-21,22-dihydroporphyrin
CID 10796407
cobalt(2+);5,10,15,20-tetrakis(4-bromophenyl)-21,23-dihydroporphyrin
CID 175743178
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 86280290
2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 87763868
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
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin (CID 137266912) is 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin is Brc1cccc(Br)c1-c1c2nc(c3ccc([nH]3)c(-c3c(Br)cccc3Br)c3ccc([nH]3)c(-c3c(Br)cccc3Br)c3ccc1[nH]3)C=C2.
What is the InChIKey of 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is QSLYPEADKWQUEF-QKUKPUCPSA-N. The full InChI is InChI=1S/C37H20Br6N4/c38-18-4-1-5-19(39)32(18)35-26-12-10-24(44-26)25-11-13-27(45-25)36(33-20(40)6-2-7-21(33)41)29-15-17-31(47-29)37(30-16-14-28(35)46-30)34-22(42)8-3-9-23(34)43/h1-17,44,46-47H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+.
What are the key properties of 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin?
5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 1000.02 g/mol, XLogP of 14.27, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 137266912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).