5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin

C48H30Br8N4 — CID 59516752

IUPAC5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(Cc1ccccc1)c1nc(c(Cc3ccccc3)c3[nH]c(c(Br)c3Br)c(Cc3ccccc3)c3[nH]c(c(Br)c3Br)c2Cc2ccccc2)C(Br)=C1Br
InChIInChI=1S/C48H30Br8N4/c49-33-35(51)43-30(22-26-15-7-2-8-16-26)45-37(53)39(55)47(59-45)32(24-28-19-11-4-12-20-28)48-40(56)38(54)46(60-48)31(23-27-17-9-3-10-18-27)44-36(52)34(50)42(58-44)29(41(33)57-43)21-25-13-5-1-6-14-25/h1-20,57-58H,21-24H2/b41-29-,42-29-,43-30-,44-31-,45-30-,46-31-,47-32-,48-32-
InChIKeyHFALQIDHFBKZDR-IVXSMFDYSA-N
MW1302.03 g/mol
LogP16.96
Rot. Bonds8

About 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin

5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin (PubChem CID 59516752) has the molecular formula C48H30Br8N4 and a molecular weight of 1302.03 g/mol. Its IUPAC name is 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin
PubChem CID59516752
Molecular FormulaC48H30Br8N4
Molecular Weight1302.03 g/mol
Exact Mass1293.59
IUPAC Name5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(Cc1ccccc1)c1nc(c(Cc3ccccc3)c3[nH]c(c(Br)c3Br)c(Cc3ccccc3)c3[nH]c(c(Br)c3Br)c2Cc2ccccc2)C(Br)=C1Br
InChIInChI=1S/C48H30Br8N4/c49-33-35(51)43-30(22-26-15-7-2-8-16-26)45-37(53)39(55)47(59-45)32(24-28-19-11-4-12-20-28)48-40(56)38(54)46(60-48)31(23-27-17-9-3-10-18-27)44-36(52)34(50)42(58-44)29(41(33)57-43)21-25-13-5-1-6-14-25/h1-20,57-58H,21-24H2/b41-29-,42-29-,43-30-,44-31-,45-30-,46-31-,47-32-,48-32-
InChIKeyHFALQIDHFBKZDR-IVXSMFDYSA-N
XLogP16.96
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.03
LogP ≤ 516.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin (CID 59516752) is 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin is BrC1=C(Br)c2nc1c(Cc1ccccc1)c1nc(c(Cc3ccccc3)c3[nH]c(c(Br)c3Br)c(Cc3ccccc3)c3[nH]c(c(Br)c3Br)c2Cc2ccccc2)C(Br)=C1Br.
What is the InChIKey of 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin?
The InChIKey is HFALQIDHFBKZDR-IVXSMFDYSA-N. The full InChI is InChI=1S/C48H30Br8N4/c49-33-35(51)43-30(22-26-15-7-2-8-16-26)45-37(53)39(55)47(59-45)32(24-28-19-11-4-12-20-28)48-40(56)38(54)46(60-48)31(23-27-17-9-3-10-18-27)44-36(52)34(50)42(58-44)29(41(33)57-43)21-25-13-5-1-6-14-25/h1-20,57-58H,21-24H2/b41-29-,42-29-,43-30-,44-31-,45-30-,46-31-,47-32-,48-32-.
What are the key properties of 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin?
5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin has a molecular weight of 1302.03 g/mol, XLogP of 16.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrabenzyl-2,3,7,8,12,13,17,18-octabromo-21,22-dihydroporphyrin is sourced from PubChem (CID 59516752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).