5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin

C52H32N4 — CID 91566904

IUPAC5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin
SMILESC(#Cc1ccccc1)C1=c2ccc([nH]2)=C(C#Cc2ccccc2)c2ccc([nH]2)C(C#Cc2ccccc2)=c2ccc([nH]2)=C(C#Cc2ccccc2)c2ccc1[nH]2
InChIInChI=1S/C52H32N4/c1-5-13-37(14-6-1)21-25-41-45-29-31-47(53-45)42(26-22-38-15-7-2-8-16-38)49-33-35-51(55-49)44(28-24-40-19-11-4-12-20-40)52-36-34-50(56-52)43(48-32-30-46(41)54-48)27-23-39-17-9-3-10-18-39/h1-20,29-36,53-56H
InChIKeyKGJIZUQZQHNECW-UHFFFAOYSA-N
MW712.86 g/mol
LogP6.32
Rot. Bonds

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

5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91566904) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91566904
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin
SMILESC(#Cc1ccccc1)C1=c2ccc([nH]2)=C(C#Cc2ccccc2)c2ccc([nH]2)C(C#Cc2ccccc2)=c2ccc([nH]2)=C(C#Cc2ccccc2)c2ccc1[nH]2
InChIInChI=1S/C52H32N4/c1-5-13-37(14-6-1)21-25-41-45-29-31-47(53-45)42(26-22-38-15-7-2-8-16-38)49-33-35-51(55-49)44(28-24-40-19-11-4-12-20-40)52-36-34-50(56-52)43(48-32-30-46(41)54-48)27-23-39-17-9-3-10-18-39/h1-20,29-36,53-56H
InChIKeyKGJIZUQZQHNECW-UHFFFAOYSA-N
XLogP6.32
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-(2-phenylethynyl)azulene
CID 139039957
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
CID 123167588
[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene
CID 135017788
iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin (CID 91566904) is 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin is C(#Cc1ccccc1)C1=c2ccc([nH]2)=C(C#Cc2ccccc2)c2ccc([nH]2)C(C#Cc2ccccc2)=c2ccc([nH]2)=C(C#Cc2ccccc2)c2ccc1[nH]2.
What is the InChIKey of 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is KGJIZUQZQHNECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-5-13-37(14-6-1)21-25-41-45-29-31-47(53-45)42(26-22-38-15-7-2-8-16-38)49-33-35-51(55-49)44(28-24-40-19-11-4-12-20-40)52-36-34-50(56-52)43(48-32-30-46(41)54-48)27-23-39-17-9-3-10-18-39/h1-20,29-36,53-56H.
What are the key properties of 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 712.86 g/mol, XLogP of 6.32, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2-phenylethynyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91566904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).