5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin

C56H46N4O4 — CID 5149425

IUPAC5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin
SMILESC=CCOc1ccc(-c2c3nc(c(-c4ccc(OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(OCC=C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C56H46N4O4/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/h5-32,57-58H,1-4,33-36H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyGZRMDQBPKLOPQW-YFLSTINXSA-N
MW839.01 g/mol
LogP13.58
Rot. Bonds16

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

5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 5149425) has the molecular formula C56H46N4O4 and a molecular weight of 839.01 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin
PubChem CID5149425
Molecular FormulaC56H46N4O4
Molecular Weight839.01 g/mol
Exact Mass838.35
IUPAC Name5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin
SMILESC=CCOc1ccc(-c2c3nc(c(-c4ccc(OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(OCC=C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C56H46N4O4/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/h5-32,57-58H,1-4,33-36H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyGZRMDQBPKLOPQW-YFLSTINXSA-N
XLogP13.58
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin (CID 5149425) is 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin is C=CCOc1ccc(-c2c3nc(c(-c4ccc(OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(OCC=C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is GZRMDQBPKLOPQW-YFLSTINXSA-N. The full InChI is InChI=1S/C56H46N4O4/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/h5-32,57-58H,1-4,33-36H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.
What are the key properties of 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin?
5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 839.01 g/mol, XLogP of 13.58, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-prop-2-enoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 5149425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).