5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin

C54H44N4 — CID 90820703

IUPAC5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESC#Cc1cccc(C2=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3cccc(C#C)c3)=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc2[nH]3)c1
InChIInChI=1S/C54H44N4/c1-9-37-13-11-15-39(29-37)51-41-17-21-45(55-41)53(49-33(5)25-31(3)26-34(49)6)47-23-19-43(57-47)52(40-16-12-14-38(10-2)30-40)44-20-24-48(58-44)54(46-22-18-42(51)56-46)50-35(7)27-32(4)28-36(50)8/h1-2,11-30,55-58H,3-8H3
InChIKeyUZTVFGRBEAMZIY-UHFFFAOYSA-N
MW748.97 g/mol
LogP8.11
Rot. Bonds4

About 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin

5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 90820703) has the molecular formula C54H44N4 and a molecular weight of 748.97 g/mol. Its IUPAC name is 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID90820703
Molecular FormulaC54H44N4
Molecular Weight748.97 g/mol
Exact Mass748.36
IUPAC Name5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESC#Cc1cccc(C2=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3cccc(C#C)c3)=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc2[nH]3)c1
InChIInChI=1S/C54H44N4/c1-9-37-13-11-15-39(29-37)51-41-17-21-45(55-41)53(49-33(5)25-31(3)26-34(49)6)47-23-19-43(57-47)52(40-16-12-14-38(10-2)30-40)44-20-24-48(58-44)54(46-22-18-42(51)56-46)50-35(7)27-32(4)28-36(50)8/h1-2,11-30,55-58H,3-8H3
InChIKeyUZTVFGRBEAMZIY-UHFFFAOYSA-N
XLogP8.11
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin (CID 90820703) is 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin is C#Cc1cccc(C2=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3cccc(C#C)c3)=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc2[nH]3)c1.
What is the InChIKey of 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is UZTVFGRBEAMZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N4/c1-9-37-13-11-15-39(29-37)51-41-17-21-45(55-41)53(49-33(5)25-31(3)26-34(49)6)47-23-19-43(57-47)52(40-16-12-14-38(10-2)30-40)44-20-24-48(58-44)54(46-22-18-42(51)56-46)50-35(7)27-32(4)28-36(50)8/h1-2,11-30,55-58H,3-8H3.
What are the key properties of 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 748.97 g/mol, XLogP of 8.11, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90820703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).