5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin

C38H36N12 — CID 137098319

IUPAC5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1nc(C2=c3ccc([nH]3)=C(c3cnn(C)c3)c3ccc([nH]3)C(c3cnn(C)c3)=c3ccc([nH]3)=C(c3cnn(C)c3)c3ccc2[nH]3)n(C)c1C
InChIInChI=1S/C38H36N12/c1-21-22(2)50(6)38(42-21)37-32-13-11-30(45-32)35(24-16-40-48(4)19-24)28-9-7-26(43-28)34(23-15-39-47(3)18-23)27-8-10-29(44-27)36(25-17-41-49(5)20-25)31-12-14-33(37)46-31/h7-20,43-46H,1-6H3
InChIKeySGHYGEADKJBOFZ-UHFFFAOYSA-N
MW660.79 g/mol
LogP1.85
Rot. Bonds4

About 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin

5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 137098319) has the molecular formula C38H36N12 and a molecular weight of 660.79 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID137098319
Molecular FormulaC38H36N12
Molecular Weight660.79 g/mol
Exact Mass660.32
IUPAC Name5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1nc(C2=c3ccc([nH]3)=C(c3cnn(C)c3)c3ccc([nH]3)C(c3cnn(C)c3)=c3ccc([nH]3)=C(c3cnn(C)c3)c3ccc2[nH]3)n(C)c1C
InChIInChI=1S/C38H36N12/c1-21-22(2)50(6)38(42-21)37-32-13-11-30(45-32)35(24-16-40-48(4)19-24)28-9-7-26(43-28)34(23-15-39-47(3)18-23)27-8-10-29(44-27)36(25-17-41-49(5)20-25)31-12-14-33(37)46-31/h7-20,43-46H,1-6H3
InChIKeySGHYGEADKJBOFZ-UHFFFAOYSA-N
XLogP1.85
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)-1H-pyrazole
CID 25025862
2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-6-(1H-pyrazol-5-yl)pyrazine
CID 165414963
4-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 137394137
3-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 137394144
2-[2-(1-Methyl-4-phenylimidazol-2-yl)ethyl]-6-(1-methylpyrazol-4-yl)pyridine
CID 165414965
(1H-imidazol-2-ylmethyl)methyl{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
CID 16192266
1-[5-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopentan-1-amine
CID 122186656
US11352340, Example 14
CID 129315788
2-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 137374476
1-methyl-3-[5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]-pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridine
CID 68296446
US9777003, Example 253
CID 118159782
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413805

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin (CID 137098319) is 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin is Cc1nc(C2=c3ccc([nH]3)=C(c3cnn(C)c3)c3ccc([nH]3)C(c3cnn(C)c3)=c3ccc([nH]3)=C(c3cnn(C)c3)c3ccc2[nH]3)n(C)c1C.
What is the InChIKey of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is SGHYGEADKJBOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N12/c1-21-22(2)50(6)38(42-21)37-32-13-11-30(45-32)35(24-16-40-48(4)19-24)28-9-7-26(43-28)34(23-15-39-47(3)18-23)27-8-10-29(44-27)36(25-17-41-49(5)20-25)31-12-14-33(37)46-31/h7-20,43-46H,1-6H3.
What are the key properties of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin?
5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 660.79 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 137098319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).