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

C44H38N4 — CID 69297374

IUPAC3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccccc3)=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C44H38N4/c1-26-12-14-31(15-13-26)41-33-17-16-32(45-33)24-39-44(5,6)25-38(48-39)42(30-10-8-7-9-11-30)35-19-21-37(47-35)43(36-20-18-34(41)46-36)40-28(3)22-27(2)23-29(40)4/h7-24H,25H2,1-6H3/b32-24-,39-24-,41-33-,41-34-,42-35-,42-38-,43-36+,43-37+
InChIKeyRJYZECVKMMWADU-RQZHAJNCSA-N
MW622.82 g/mol
LogP10.25
Rot. Bonds3

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

3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin (PubChem CID 69297374) has the molecular formula C44H38N4 and a molecular weight of 622.82 g/mol. Its IUPAC name is 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin.

Molecular Properties

Compound Name3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin
PubChem CID69297374
Molecular FormulaC44H38N4
Molecular Weight622.82 g/mol
Exact Mass622.31
IUPAC Name3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccccc3)=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C44H38N4/c1-26-12-14-31(15-13-26)41-33-17-16-32(45-33)24-39-44(5,6)25-38(48-39)42(30-10-8-7-9-11-30)35-19-21-37(47-35)43(36-20-18-34(41)46-36)40-28(3)22-27(2)23-29(40)4/h7-24H,25H2,1-6H3/b32-24-,39-24-,41-33-,41-34-,42-35-,42-38-,43-36+,43-37+
InChIKeyRJYZECVKMMWADU-RQZHAJNCSA-N
XLogP10.25
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
The IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin (CID 69297374) is 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin.
What is the SMILES notation for 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
The canonical SMILES for 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-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(c3ccccc3)=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1.
What is the InChIKey of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
The InChIKey is RJYZECVKMMWADU-RQZHAJNCSA-N. The full InChI is InChI=1S/C44H38N4/c1-26-12-14-31(15-13-26)41-33-17-16-32(45-33)24-39-44(5,6)25-38(48-39)42(30-10-8-7-9-11-30)35-19-21-37(47-35)43(36-20-18-34(41)46-36)40-28(3)22-27(2)23-29(40)4/h7-24H,25H2,1-6H3/b32-24-,39-24-,41-33-,41-34-,42-35-,42-38-,43-36+,43-37+.
What are the key properties of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin?
3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin has a molecular weight of 622.82 g/mol, XLogP of 10.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin is sourced from PubChem (CID 69297374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).