2,3,5-tris(4-methylphenyl)porphyrin

C41H30N4 — CID 67838975

IUPAC2,3,5-tris(4-methylphenyl)porphyrin
SMILESCc1ccc(C2=C(c3ccc(C)cc3)/C3=C(\c4ccc(C)cc4)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)cc1
InChIInChI=1S/C41H30N4/c1-25-4-10-28(11-5-25)38-37-24-35-19-18-32(43-35)22-31-16-17-33(42-31)23-34-20-21-36(44-34)39(29-12-6-26(2)7-13-29)41(45-37)40(38)30-14-8-27(3)9-15-30/h4-24H,1-3H3/b31-22-,32-22-,33-23-,34-23-,35-24-,37-24-,39-36-,41-39-
InChIKeyBMHBSYCDFKYIPX-JUCJHDIBSA-N
MW578.72 g/mol
LogP9.09
Rot. Bonds3

About 2,3,5-tris(4-methylphenyl)porphyrin

2,3,5-tris(4-methylphenyl)porphyrin (PubChem CID 67838975) has the molecular formula C41H30N4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2,3,5-tris(4-methylphenyl)porphyrin.

Molecular Properties

Compound Name2,3,5-tris(4-methylphenyl)porphyrin
PubChem CID67838975
Molecular FormulaC41H30N4
Molecular Weight578.72 g/mol
Exact Mass578.25
IUPAC Name2,3,5-tris(4-methylphenyl)porphyrin
SMILESCc1ccc(C2=C(c3ccc(C)cc3)/C3=C(\c4ccc(C)cc4)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)cc1
InChIInChI=1S/C41H30N4/c1-25-4-10-28(11-5-25)38-37-24-35-19-18-32(43-35)22-31-16-17-33(42-31)23-34-20-21-36(44-34)39(29-12-6-26(2)7-13-29)41(45-37)40(38)30-14-8-27(3)9-15-30/h4-24H,1-3H3/b31-22-,32-22-,33-23-,34-23-,35-24-,37-24-,39-36-,41-39-
InChIKeyBMHBSYCDFKYIPX-JUCJHDIBSA-N
XLogP9.09
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(4-methylphenyl)porphyrin?
The IUPAC name of 2,3,5-tris(4-methylphenyl)porphyrin (CID 67838975) is 2,3,5-tris(4-methylphenyl)porphyrin.
What is the SMILES notation for 2,3,5-tris(4-methylphenyl)porphyrin?
The canonical SMILES for 2,3,5-tris(4-methylphenyl)porphyrin is Cc1ccc(C2=C(c3ccc(C)cc3)/C3=C(\c4ccc(C)cc4)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)cc1.
What is the InChIKey of 2,3,5-tris(4-methylphenyl)porphyrin?
The InChIKey is BMHBSYCDFKYIPX-JUCJHDIBSA-N. The full InChI is InChI=1S/C41H30N4/c1-25-4-10-28(11-5-25)38-37-24-35-19-18-32(43-35)22-31-16-17-33(42-31)23-34-20-21-36(44-34)39(29-12-6-26(2)7-13-29)41(45-37)40(38)30-14-8-27(3)9-15-30/h4-24H,1-3H3/b31-22-,32-22-,33-23-,34-23-,35-24-,37-24-,39-36-,41-39-.
What are the key properties of 2,3,5-tris(4-methylphenyl)porphyrin?
2,3,5-tris(4-methylphenyl)porphyrin has a molecular weight of 578.72 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(4-methylphenyl)porphyrin is sourced from PubChem (CID 67838975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).