20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin

C38H33BrN4 — CID 68941531

IUPAC20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(Br)=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C38H33BrN4/c1-21-7-9-25(10-8-21)35-27-12-11-26(40-27)19-33-38(5,6)20-32(43-33)37(39)31-16-15-30(42-31)36(29-14-13-28(35)41-29)34-23(3)17-22(2)18-24(34)4/h7-19H,20H2,1-6H3/b26-19-,33-19-,35-27-,35-28-,36-29+,36-30+,37-31+,37-32+
InChIKeyLOABIIZHYOSHQV-VDLDKKOTSA-N
MW625.61 g/mol
LogP9.45
Rot. Bonds2

About 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin

20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin (PubChem CID 68941531) has the molecular formula C38H33BrN4 and a molecular weight of 625.61 g/mol. Its IUPAC name is 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin.

Molecular Properties

Compound Name20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin
PubChem CID68941531
Molecular FormulaC38H33BrN4
Molecular Weight625.61 g/mol
Exact Mass624.19
IUPAC Name20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(Br)=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C38H33BrN4/c1-21-7-9-25(10-8-21)35-27-12-11-26(40-27)19-33-38(5,6)20-32(43-33)37(39)31-16-15-30(42-31)36(29-14-13-28(35)41-29)34-23(3)17-22(2)18-24(34)4/h7-19H,20H2,1-6H3/b26-19-,33-19-,35-27-,35-28-,36-29+,36-30+,37-31+,37-32+
InChIKeyLOABIIZHYOSHQV-VDLDKKOTSA-N
XLogP9.45
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
The IUPAC name of 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin (CID 68941531) is 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin.
What is the SMILES notation for 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
The canonical SMILES for 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(Br)=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1.
What is the InChIKey of 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
The InChIKey is LOABIIZHYOSHQV-VDLDKKOTSA-N. The full InChI is InChI=1S/C38H33BrN4/c1-21-7-9-25(10-8-21)35-27-12-11-26(40-27)19-33-38(5,6)20-32(43-33)37(39)31-16-15-30(42-31)36(29-14-13-28(35)41-29)34-23(3)17-22(2)18-24(34)4/h7-19H,20H2,1-6H3/b26-19-,33-19-,35-27-,35-28-,36-29+,36-30+,37-31+,37-32+.
What are the key properties of 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin has a molecular weight of 625.61 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin is sourced from PubChem (CID 68941531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).