4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole

C28H18N8 — CID 156698831

IUPAC4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
SMILESc1n[nH]cc1-c1cc(-c2cn[nH]c2)c2ccc3c(-c4cn[nH]c4)cc(-c4cn[nH]c4)c4ccc1c2c43
InChIInChI=1S/C28H18N8/c1-2-20-24(16-9-31-32-10-16)6-26(18-13-35-36-14-18)22-4-3-21-25(17-11-33-34-12-17)5-23(15-7-29-30-8-15)19(1)27(21)28(20)22/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyOVTDVMAENUIHQK-UHFFFAOYSA-N
MW466.51 g/mol
LogP6.14
Rot. Bonds4

About 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole

4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole (PubChem CID 156698831) has the molecular formula C28H18N8 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
PubChem CID156698831
Molecular FormulaC28H18N8
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
SMILESc1n[nH]cc1-c1cc(-c2cn[nH]c2)c2ccc3c(-c4cn[nH]c4)cc(-c4cn[nH]c4)c4ccc1c2c43
InChIInChI=1S/C28H18N8/c1-2-20-24(16-9-31-32-10-16)6-26(18-13-35-36-14-18)22-4-3-21-25(17-11-33-34-12-17)5-23(15-7-29-30-8-15)19(1)27(21)28(20)22/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyOVTDVMAENUIHQK-UHFFFAOYSA-N
XLogP6.14
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole?
The IUPAC name of 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole (CID 156698831) is 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole.
What is the SMILES notation for 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole?
The canonical SMILES for 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole is c1n[nH]cc1-c1cc(-c2cn[nH]c2)c2ccc3c(-c4cn[nH]c4)cc(-c4cn[nH]c4)c4ccc1c2c43.
What is the InChIKey of 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole?
The InChIKey is OVTDVMAENUIHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N8/c1-2-20-24(16-9-31-32-10-16)6-26(18-13-35-36-14-18)22-4-3-21-25(17-11-33-34-12-17)5-23(15-7-29-30-8-15)19(1)27(21)28(20)22/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole?
4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole has a molecular weight of 466.51 g/mol, XLogP of 6.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole is sourced from PubChem (CID 156698831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).