5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin

C68H72Br4N4O4 — CID 89461278

IUPAC5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin
SMILESBrCCCCCCOc1cccc(/C2=C3\C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC2=N3)c1
InChIInChI=1S/C68H72Br4N4O4/c69-37-9-1-5-13-41-77-53-25-17-21-49(45-53)65-57-29-31-59(73-57)66(50-22-18-26-54(46-50)78-42-14-6-2-10-38-70)61-33-35-63(75-61)68(52-24-20-28-56(48-52)80-44-16-8-4-12-40-72)64-36-34-62(76-64)67(60-32-30-58(65)74-60)51-23-19-27-55(47-51)79-43-15-7-3-11-39-71/h17-36,45-48H,1-16,37-44H2/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyPFVDATKALBPELX-ZOUHOBQGSA-N
MW1328.96 g/mol
LogP19.02
Rot. Bonds32

About 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin

5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin (PubChem CID 89461278) has the molecular formula C68H72Br4N4O4 and a molecular weight of 1328.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin
PubChem CID89461278
Molecular FormulaC68H72Br4N4O4
Molecular Weight1328.96 g/mol
Exact Mass1324.23
IUPAC Name5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin
SMILESBrCCCCCCOc1cccc(/C2=C3\C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC2=N3)c1
InChIInChI=1S/C68H72Br4N4O4/c69-37-9-1-5-13-41-77-53-25-17-21-49(45-53)65-57-29-31-59(73-57)66(50-22-18-26-54(46-50)78-42-14-6-2-10-38-70)61-33-35-63(75-61)68(52-24-20-28-56(48-52)80-44-16-8-4-12-40-72)64-36-34-62(76-64)67(60-32-30-58(65)74-60)51-23-19-27-55(47-51)79-43-15-7-3-11-39-71/h17-36,45-48H,1-16,37-44H2/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyPFVDATKALBPELX-ZOUHOBQGSA-N
XLogP19.02
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.96
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin?
The IUPAC name of 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin (CID 89461278) is 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin is BrCCCCCCOc1cccc(/C2=C3\C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC(=N3)/C(c3cccc(OCCCCCCBr)c3)=C3/C=CC2=N3)c1.
What is the InChIKey of 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin?
The InChIKey is PFVDATKALBPELX-ZOUHOBQGSA-N. The full InChI is InChI=1S/C68H72Br4N4O4/c69-37-9-1-5-13-41-77-53-25-17-21-49(45-53)65-57-29-31-59(73-57)66(50-22-18-26-54(46-50)78-42-14-6-2-10-38-70)61-33-35-63(75-61)68(52-24-20-28-56(48-52)80-44-16-8-4-12-40-72)64-36-34-62(76-64)67(60-32-30-58(65)74-60)51-23-19-27-55(47-51)79-43-15-7-3-11-39-71/h17-36,45-48H,1-16,37-44H2/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.
What are the key properties of 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin?
5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin has a molecular weight of 1328.96 g/mol, XLogP of 19.02, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin is sourced from PubChem (CID 89461278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).