5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin

C37H26N4 — CID 87275252

IUPAC5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin
SMILESC#Cc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C37H26N4/c1-5-25-6-8-26(9-7-25)36-31-14-12-29(39-31)20-27-10-11-28(38-27)21-30-13-15-33(40-30)37(34-17-16-32(36)41-34)35-23(3)18-22(2)19-24(35)4/h1,6-21H,2-4H3/b27-20-,28-21-,29-20-,30-21-,36-31-,36-32-,37-33+,37-34+
InChIKeyBDXCJOXIRBYFKB-JAVZAAAUSA-N
MW526.64 g/mol
LogP7.54
Rot. Bonds2

About 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin

5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin (PubChem CID 87275252) has the molecular formula C37H26N4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin.

Molecular Properties

Compound Name5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin
PubChem CID87275252
Molecular FormulaC37H26N4
Molecular Weight526.64 g/mol
Exact Mass526.22
IUPAC Name5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin
SMILESC#Cc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C37H26N4/c1-5-25-6-8-26(9-7-25)36-31-14-12-29(39-31)20-27-10-11-28(38-27)21-30-13-15-33(40-30)37(34-17-16-32(36)41-34)35-23(3)18-22(2)19-24(35)4/h1,6-21H,2-4H3/b27-20-,28-21-,29-20-,30-21-,36-31-,36-32-,37-33+,37-34+
InChIKeyBDXCJOXIRBYFKB-JAVZAAAUSA-N
XLogP7.54
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin?
The IUPAC name of 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin (CID 87275252) is 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin.
What is the SMILES notation for 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin?
The canonical SMILES for 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin is C#Cc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.
What is the InChIKey of 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin?
The InChIKey is BDXCJOXIRBYFKB-JAVZAAAUSA-N. The full InChI is InChI=1S/C37H26N4/c1-5-25-6-8-26(9-7-25)36-31-14-12-29(39-31)20-27-10-11-28(38-27)21-30-13-15-33(40-30)37(34-17-16-32(36)41-34)35-23(3)18-22(2)19-24(35)4/h1,6-21H,2-4H3/b27-20-,28-21-,29-20-,30-21-,36-31-,36-32-,37-33+,37-34+.
What are the key properties of 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin?
5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin has a molecular weight of 526.64 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin is sourced from PubChem (CID 87275252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).