2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin

C40H18Br8N8 — CID 136880979

IUPAC2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(-c1cccnc1)c1[nH]c(c(Br)c1Br)c(-c1cccnc1)c1nc(c(-c3cccnc3)c3[nH]c(c(Br)c3Br)c2-c2cccnc2)C(Br)=C1Br
InChIInChI=1S/C40H18Br8N8/c41-25-27(43)35-22(18-6-2-10-50-14-18)37-29(45)31(47)39(55-37)24(20-8-4-12-52-16-20)40-32(48)30(46)38(56-40)23(19-7-3-11-51-15-19)36-28(44)26(42)34(54-36)21(33(25)53-35)17-5-1-9-49-13-17/h1-16,53,56H/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-
InChIKeyXWQNRHKZSYAOJK-OJKAWOKHSA-N
MW1249.87 g/mol
LogP14.84
Rot. Bonds4

About 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin

2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin (PubChem CID 136880979) has the molecular formula C40H18Br8N8 and a molecular weight of 1249.87 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin
PubChem CID136880979
Molecular FormulaC40H18Br8N8
Molecular Weight1249.87 g/mol
Exact Mass1241.51
IUPAC Name2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(-c1cccnc1)c1[nH]c(c(Br)c1Br)c(-c1cccnc1)c1nc(c(-c3cccnc3)c3[nH]c(c(Br)c3Br)c2-c2cccnc2)C(Br)=C1Br
InChIInChI=1S/C40H18Br8N8/c41-25-27(43)35-22(18-6-2-10-50-14-18)37-29(45)31(47)39(55-37)24(20-8-4-12-52-16-20)40-32(48)30(46)38(56-40)23(19-7-3-11-51-15-19)36-28(44)26(42)34(54-36)21(33(25)53-35)17-5-1-9-49-13-17/h1-16,53,56H/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-
InChIKeyXWQNRHKZSYAOJK-OJKAWOKHSA-N
XLogP14.84
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.87
LogP ≤ 514.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin (CID 136880979) is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin is BrC1=C(Br)c2nc1c(-c1cccnc1)c1[nH]c(c(Br)c1Br)c(-c1cccnc1)c1nc(c(-c3cccnc3)c3[nH]c(c(Br)c3Br)c2-c2cccnc2)C(Br)=C1Br.
What is the InChIKey of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin?
The InChIKey is XWQNRHKZSYAOJK-OJKAWOKHSA-N. The full InChI is InChI=1S/C40H18Br8N8/c41-25-27(43)35-22(18-6-2-10-50-14-18)37-29(45)31(47)39(55-37)24(20-8-4-12-52-16-20)40-32(48)30(46)38(56-40)23(19-7-3-11-51-15-19)36-28(44)26(42)34(54-36)21(33(25)53-35)17-5-1-9-49-13-17/h1-16,53,56H/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-.
What are the key properties of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin?
2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin has a molecular weight of 1249.87 g/mol, XLogP of 14.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136880979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).