5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin

C52H30N4 — CID 136707552

IUPAC5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1cccc(-c2c3nc(c(-c4cccc(C#C)c4)c4ccc([nH]4)c(-c4cccc(C#C)c4)c4nc(c(-c5cccc(C#C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C52H30N4/c1-5-33-13-9-17-37(29-33)49-41-21-23-43(53-41)50(38-18-10-14-34(6-2)30-38)45-25-27-47(55-45)52(40-20-12-16-36(8-4)32-40)48-28-26-46(56-48)51(44-24-22-42(49)54-44)39-19-11-15-35(7-3)31-39/h1-4,9-32,53,56H/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyJGRNPIXHJKBMQV-RCOMQYLTSA-N
MW710.84 g/mol
LogP11.25
Rot. Bonds4

About 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin (PubChem CID 136707552) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
PubChem CID136707552
Molecular FormulaC52H30N4
Molecular Weight710.84 g/mol
Exact Mass710.25
IUPAC Name5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1cccc(-c2c3nc(c(-c4cccc(C#C)c4)c4ccc([nH]4)c(-c4cccc(C#C)c4)c4nc(c(-c5cccc(C#C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C52H30N4/c1-5-33-13-9-17-37(29-33)49-41-21-23-43(53-41)50(38-18-10-14-34(6-2)30-38)45-25-27-47(55-45)52(40-20-12-16-36(8-4)32-40)48-28-26-46(56-48)51(44-24-22-42(49)54-44)39-19-11-15-35(7-3)31-39/h1-4,9-32,53,56H/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyJGRNPIXHJKBMQV-RCOMQYLTSA-N
XLogP11.25
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136776317
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin (CID 136707552) is 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin is C#Cc1cccc(-c2c3nc(c(-c4cccc(C#C)c4)c4ccc([nH]4)c(-c4cccc(C#C)c4)c4nc(c(-c5cccc(C#C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin?
The InChIKey is JGRNPIXHJKBMQV-RCOMQYLTSA-N. The full InChI is InChI=1S/C52H30N4/c1-5-33-13-9-17-37(29-33)49-41-21-23-43(53-41)50(38-18-10-14-34(6-2)30-38)45-25-27-47(55-45)52(40-20-12-16-36(8-4)32-40)48-28-26-46(56-48)51(44-24-22-42(49)54-44)39-19-11-15-35(7-3)31-39/h1-4,9-32,53,56H/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-.
What are the key properties of 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin has a molecular weight of 710.84 g/mol, XLogP of 11.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136707552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).