5,15-bis(2,4,6-trimethylphenyl)porphyrin

C38H32N4 — CID 66593779

IUPAC5,15-bis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C38H32N4/c1-21-15-23(3)35(24(4)16-21)37-31-11-7-27(39-31)19-29-9-13-33(41-29)38(36-25(5)17-22(2)18-26(36)6)34-14-10-30(42-34)20-28-8-12-32(37)40-28/h7-20H,1-6H3/b27-19-,28-20-,29-19-,30-20-,37-31+,37-32+,38-33+,38-34+
InChIKeySKZHCULCJHAUKX-RQUSAZMDSA-N
MW544.70 g/mol
LogP8.48
Rot. Bonds2

About 5,15-bis(2,4,6-trimethylphenyl)porphyrin

5,15-bis(2,4,6-trimethylphenyl)porphyrin (PubChem CID 66593779) has the molecular formula C38H32N4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5,15-bis(2,4,6-trimethylphenyl)porphyrin.

Molecular Properties

Compound Name5,15-bis(2,4,6-trimethylphenyl)porphyrin
PubChem CID66593779
Molecular FormulaC38H32N4
Molecular Weight544.70 g/mol
Exact Mass544.26
IUPAC Name5,15-bis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C38H32N4/c1-21-15-23(3)35(24(4)16-21)37-31-11-7-27(39-31)19-29-9-13-33(41-29)38(36-25(5)17-22(2)18-26(36)6)34-14-10-30(42-34)20-28-8-12-32(37)40-28/h7-20H,1-6H3/b27-19-,28-20-,29-19-,30-20-,37-31+,37-32+,38-33+,38-34+
InChIKeySKZHCULCJHAUKX-RQUSAZMDSA-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

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(2,4,6-trimethylphenyl)porphyrin?
The IUPAC name of 5,15-bis(2,4,6-trimethylphenyl)porphyrin (CID 66593779) is 5,15-bis(2,4,6-trimethylphenyl)porphyrin.
What is the SMILES notation for 5,15-bis(2,4,6-trimethylphenyl)porphyrin?
The canonical SMILES for 5,15-bis(2,4,6-trimethylphenyl)porphyrin is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c(C)c1.
What is the InChIKey of 5,15-bis(2,4,6-trimethylphenyl)porphyrin?
The InChIKey is SKZHCULCJHAUKX-RQUSAZMDSA-N. The full InChI is InChI=1S/C38H32N4/c1-21-15-23(3)35(24(4)16-21)37-31-11-7-27(39-31)19-29-9-13-33(41-29)38(36-25(5)17-22(2)18-26(36)6)34-14-10-30(42-34)20-28-8-12-32(37)40-28/h7-20H,1-6H3/b27-19-,28-20-,29-19-,30-20-,37-31+,37-32+,38-33+,38-34+.
What are the key properties of 5,15-bis(2,4,6-trimethylphenyl)porphyrin?
5,15-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 5,15-bis(2,4,6-trimethylphenyl)porphyrin is sourced from PubChem (CID 66593779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).