5-(3,5-ditert-butylphenyl)porphyrin

C34H32N4 — CID 174712294

IUPAC5-(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C34H32N4/c1-33(2,3)22-15-21(16-23(17-22)34(4,5)6)32-30-13-11-28(37-30)19-26-9-7-24(35-26)18-25-8-10-27(36-25)20-29-12-14-31(32)38-29/h7-20H,1-6H3/b24-18-,25-18-,26-19-,27-20-,28-19-,29-20-,32-30-,32-31-
InChIKeySHBDZINMHWWMSN-ZRNPNLTDSA-N
MW496.66 g/mol
LogP7.70
Rot. Bonds1

About 5-(3,5-ditert-butylphenyl)porphyrin

5-(3,5-ditert-butylphenyl)porphyrin (PubChem CID 174712294) has the molecular formula C34H32N4 and a molecular weight of 496.66 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)porphyrin.

Molecular Properties

Compound Name5-(3,5-ditert-butylphenyl)porphyrin
PubChem CID174712294
Molecular FormulaC34H32N4
Molecular Weight496.66 g/mol
Exact Mass496.26
IUPAC Name5-(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C34H32N4/c1-33(2,3)22-15-21(16-23(17-22)34(4,5)6)32-30-13-11-28(37-30)19-26-9-7-24(35-26)18-25-8-10-27(36-25)20-29-12-14-31(32)38-29/h7-20H,1-6H3/b24-18-,25-18-,26-19-,27-20-,28-19-,29-20-,32-30-,32-31-
InChIKeySHBDZINMHWWMSN-ZRNPNLTDSA-N
XLogP7.70
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3,5-ditert-butylphenyl)porphyrin 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-(3,5-ditert-butylphenyl)porphyrin?
The IUPAC name of 5-(3,5-ditert-butylphenyl)porphyrin (CID 174712294) is 5-(3,5-ditert-butylphenyl)porphyrin.
What is the SMILES notation for 5-(3,5-ditert-butylphenyl)porphyrin?
The canonical SMILES for 5-(3,5-ditert-butylphenyl)porphyrin is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc(C(C)(C)C)c1.
What is the InChIKey of 5-(3,5-ditert-butylphenyl)porphyrin?
The InChIKey is SHBDZINMHWWMSN-ZRNPNLTDSA-N. The full InChI is InChI=1S/C34H32N4/c1-33(2,3)22-15-21(16-23(17-22)34(4,5)6)32-30-13-11-28(37-30)19-26-9-7-24(35-26)18-25-8-10-27(36-25)20-29-12-14-31(32)38-29/h7-20H,1-6H3/b24-18-,25-18-,26-19-,27-20-,28-19-,29-20-,32-30-,32-31-.
What are the key properties of 5-(3,5-ditert-butylphenyl)porphyrin?
5-(3,5-ditert-butylphenyl)porphyrin has a molecular weight of 496.66 g/mol, XLogP of 7.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butylphenyl)porphyrin is sourced from PubChem (CID 174712294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).