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

C38H34N12 — CID 136992726

IUPAC5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin
SMILESCc1nc(-c2c3nc(c(-c4cnn(C)c4)c4ccc([nH]4)c(-c4cnn(C)c4)c4nc(c(-c5cnn(C)c5)c5ccc2[nH]5)C=C4)C=C3)n(C)c1C
InChIInChI=1S/C38H34N12/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/b34-26-,34-27-,35-28-,35-30-,36-29-,36-31-,37-32+,37-33+
InChIKeyXQORMBHGPIENPM-MBFFXNSJSA-N
MW658.77 g/mol
LogP6.87
Rot. Bonds4

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

5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin (PubChem CID 136992726) has the molecular formula C38H34N12 and a molecular weight of 658.77 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin
PubChem CID136992726
Molecular FormulaC38H34N12
Molecular Weight658.77 g/mol
Exact Mass658.30
IUPAC Name5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin
SMILESCc1nc(-c2c3nc(c(-c4cnn(C)c4)c4ccc([nH]4)c(-c4cnn(C)c4)c4nc(c(-c5cnn(C)c5)c5ccc2[nH]5)C=C4)C=C3)n(C)c1C
InChIInChI=1S/C38H34N12/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/b34-26-,34-27-,35-28-,35-30-,36-29-,36-31-,37-32+,37-33+
InChIKeyXQORMBHGPIENPM-MBFFXNSJSA-N
XLogP6.87
TPSA128.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71459516
N,N-dimethyl-1-[3-methyl-1-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
CID 162676302
1-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)-1H-pyrazole
CID 25025862
3-(1H-indol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine
CID 136016456
N,N-dimethyl-1-[1-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
CID 155925931
2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-6-(1H-pyrazol-5-yl)pyrazine
CID 165414963
N,N-dimethyl-1-[1-methyl-3-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-5-yl]methanamine
CID 162652003
3-[[4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168271928
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 168274078
2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine
CID 136619951
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137038821
5-(2,3-dimethylimidazol-4-yl)-3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 137040284

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin (CID 136992726) is 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin is Cc1nc(-c2c3nc(c(-c4cnn(C)c4)c4ccc([nH]4)c(-c4cnn(C)c4)c4nc(c(-c5cnn(C)c5)c5ccc2[nH]5)C=C4)C=C3)n(C)c1C.
What is the InChIKey of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin?
The InChIKey is XQORMBHGPIENPM-MBFFXNSJSA-N. The full InChI is InChI=1S/C38H34N12/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/b34-26-,34-27-,35-28-,35-30-,36-29-,36-31-,37-32+,37-33+.
What are the key properties of 5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin?
5,10,15-tris(1-methylpyrazol-4-yl)-20-(1,4,5-trimethylimidazol-2-yl)-21,23-dihydroporphyrin has a molecular weight of 658.77 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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)-21,23-dihydroporphyrin is sourced from PubChem (CID 136992726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).