10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin

C30H23F3N8 — CID 135988618

IUPAC10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin
SMILESC/C1=C2\C=CC(=N2)C(=C2NC=CN2C)c2ccc([nH]2)/C(C(F)(F)F)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2
InChIInChI=1S/C30H23F3N8/c1-16-17-4-6-19(36-17)25(28-34-12-14-40(28)2)21-8-10-23(38-21)27(30(31,32)33)24-11-9-22(39-24)26(20-7-5-18(16)37-20)29-35-13-15-41(29)3/h4-15,34,38H,1-3H3/b17-16-,26-20+,27-24+,28-25?
InChIKeyUDZJOLFRQBKAQX-OJOQEVLQSA-N
MW552.56 g/mol
LogP5.43
Rot. Bonds1

About 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin

10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin (PubChem CID 135988618) has the molecular formula C30H23F3N8 and a molecular weight of 552.56 g/mol. Its IUPAC name is 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin.

Molecular Properties

Compound Name10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin
PubChem CID135988618
Molecular FormulaC30H23F3N8
Molecular Weight552.56 g/mol
Exact Mass552.20
IUPAC Name10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin
SMILESC/C1=C2\C=CC(=N2)C(=C2NC=CN2C)c2ccc([nH]2)/C(C(F)(F)F)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2
InChIInChI=1S/C30H23F3N8/c1-16-17-4-6-19(36-17)25(28-34-12-14-40(28)2)21-8-10-23(38-21)27(30(31,32)33)24-11-9-22(39-24)26(20-7-5-18(16)37-20)29-35-13-15-41(29)3/h4-15,34,38H,1-3H3/b17-16-,26-20+,27-24+,28-25?
InChIKeyUDZJOLFRQBKAQX-OJOQEVLQSA-N
XLogP5.43
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin?
The IUPAC name of 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin (CID 135988618) is 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin.
What is the SMILES notation for 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin?
The canonical SMILES for 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin is C/C1=C2\C=CC(=N2)C(=C2NC=CN2C)c2ccc([nH]2)/C(C(F)(F)F)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2.
What is the InChIKey of 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin?
The InChIKey is UDZJOLFRQBKAQX-OJOQEVLQSA-N. The full InChI is InChI=1S/C30H23F3N8/c1-16-17-4-6-19(36-17)25(28-34-12-14-40(28)2)21-8-10-23(38-21)27(30(31,32)33)24-11-9-22(39-24)26(20-7-5-18(16)37-20)29-35-13-15-41(29)3/h4-15,34,38H,1-3H3/b17-16-,26-20+,27-24+,28-25?.
What are the key properties of 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin?
10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin has a molecular weight of 552.56 g/mol, XLogP of 5.43, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin is sourced from PubChem (CID 135988618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).