2,3-bis(2,4,6-trimethylphenyl)porphyrin

C38H32N4 — CID 68634405

IUPAC2,3-bis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(C2=C(c3c(C)cc(C)cc3C)/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)c(C)c1
InChIInChI=1S/C38H32N4/c1-21-13-23(3)35(24(4)14-21)37-33-19-31-11-9-29(40-31)17-27-7-8-28(39-27)18-30-10-12-32(41-30)20-34(42-33)38(37)36-25(5)15-22(2)16-26(36)6/h7-20H,1-6H3/b27-17-,28-18-,29-17-,30-18-,31-19-,32-20-,33-19-,34-20-
InChIKeyXDDQLMHTROMYOY-IZOYJUGISA-N
MW544.70 g/mol
LogP8.48
Rot. Bonds2

About 2,3-bis(2,4,6-trimethylphenyl)porphyrin

2,3-bis(2,4,6-trimethylphenyl)porphyrin (PubChem CID 68634405) has the molecular formula C38H32N4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2,3-bis(2,4,6-trimethylphenyl)porphyrin.

Molecular Properties

Compound Name2,3-bis(2,4,6-trimethylphenyl)porphyrin
PubChem CID68634405
Molecular FormulaC38H32N4
Molecular Weight544.70 g/mol
Exact Mass544.26
IUPAC Name2,3-bis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(C2=C(c3c(C)cc(C)cc3C)/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)c(C)c1
InChIInChI=1S/C38H32N4/c1-21-13-23(3)35(24(4)14-21)37-33-19-31-11-9-29(40-31)17-27-7-8-28(39-27)18-30-10-12-32(41-30)20-34(42-33)38(37)36-25(5)15-22(2)16-26(36)6/h7-20H,1-6H3/b27-17-,28-18-,29-17-,30-18-,31-19-,32-20-,33-19-,34-20-
InChIKeyXDDQLMHTROMYOY-IZOYJUGISA-N
XLogP8.48
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(dmpm)-2H
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CID 177342864
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CID 5492157
2-Naphthalen-2-ylcyclopenta[b]pyrrole
CID 17855903
2,3,5,7-Tetraphenylporphyrin
CID 66584706
2,3,5,7-Tetrakis(2,4,6-trimethylphenyl)porphyrin;ZINC
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2,3,5,7-Tetrakis(2,4,6-trimethylphenyl)porphyrin
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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,4,6-trimethylphenyl)porphyrin?
The IUPAC name of 2,3-bis(2,4,6-trimethylphenyl)porphyrin (CID 68634405) is 2,3-bis(2,4,6-trimethylphenyl)porphyrin.
What is the SMILES notation for 2,3-bis(2,4,6-trimethylphenyl)porphyrin?
The canonical SMILES for 2,3-bis(2,4,6-trimethylphenyl)porphyrin is Cc1cc(C)c(C2=C(c3c(C)cc(C)cc3C)/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)c(C)c1.
What is the InChIKey of 2,3-bis(2,4,6-trimethylphenyl)porphyrin?
The InChIKey is XDDQLMHTROMYOY-IZOYJUGISA-N. The full InChI is InChI=1S/C38H32N4/c1-21-13-23(3)35(24(4)14-21)37-33-19-31-11-9-29(40-31)17-27-7-8-28(39-27)18-30-10-12-32(41-30)20-34(42-33)38(37)36-25(5)15-22(2)16-26(36)6/h7-20H,1-6H3/b27-17-,28-18-,29-17-,30-18-,31-19-,32-20-,33-19-,34-20-.
What are the key properties of 2,3-bis(2,4,6-trimethylphenyl)porphyrin?
2,3-bis(2,4,6-trimethylphenyl)porphyrin has a molecular weight of 544.70 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,4,6-trimethylphenyl)porphyrin is sourced from PubChem (CID 68634405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).