5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C56H48N4O4 — CID 91440385

IUPAC5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESC=CCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCC=C)cc3)c3ccc([nH]3)C(c3ccc(OCC=C)cc3)=c3ccc([nH]3)=C(c3ccc(OCC=C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C56H48N4O4/c1-5-33-61-41-17-9-37(10-18-41)53-45-25-27-47(57-45)54(38-11-19-42(20-12-38)62-34-6-2)49-29-31-51(59-49)56(40-15-23-44(24-16-40)64-36-8-4)52-32-30-50(60-52)55(48-28-26-46(53)58-48)39-13-21-43(22-14-39)63-35-7-3/h5-32,57-60H,1-4,33-36H2
InChIKeyLCZMUWFFMZPOLE-UHFFFAOYSA-N
MW841.02 g/mol
LogP8.56
Rot. Bonds16

About 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91440385) has the molecular formula C56H48N4O4 and a molecular weight of 841.02 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91440385
Molecular FormulaC56H48N4O4
Molecular Weight841.02 g/mol
Exact Mass840.37
IUPAC Name5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESC=CCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCC=C)cc3)c3ccc([nH]3)C(c3ccc(OCC=C)cc3)=c3ccc([nH]3)=C(c3ccc(OCC=C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C56H48N4O4/c1-5-33-61-41-17-9-37(10-18-41)53-45-25-27-47(57-45)54(38-11-19-42(20-12-38)62-34-6-2)49-29-31-51(59-49)56(40-15-23-44(24-16-40)64-36-8-4)52-32-30-50(60-52)55(48-28-26-46(53)58-48)39-13-21-43(22-14-39)63-35-7-3/h5-32,57-60H,1-4,33-36H2
InChIKeyLCZMUWFFMZPOLE-UHFFFAOYSA-N
XLogP8.56
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91440385) is 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin is C=CCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCC=C)cc3)c3ccc([nH]3)C(c3ccc(OCC=C)cc3)=c3ccc([nH]3)=C(c3ccc(OCC=C)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is LCZMUWFFMZPOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N4O4/c1-5-33-61-41-17-9-37(10-18-41)53-45-25-27-47(57-45)54(38-11-19-42(20-12-38)62-34-6-2)49-29-31-51(59-49)56(40-15-23-44(24-16-40)64-36-8-4)52-32-30-50(60-52)55(48-28-26-46(53)58-48)39-13-21-43(22-14-39)63-35-7-3/h5-32,57-60H,1-4,33-36H2.
What are the key properties of 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 841.02 g/mol, XLogP of 8.56, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91440385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).