1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole

C54H36N8 — CID 23542877

About 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole

1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole (PubChem CID 23542877) has the molecular formula C54H36N8 and a molecular weight of 796.94 g/mol. Its IUPAC name is 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole.

Molecular Properties

• Compound Name: 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole
• PubChem CID: 23542877
• Molecular Formula: C54H36N8
• Molecular Weight: 796.94 g/mol
• Exact Mass: 796.31
• IUPAC Name: 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole
• SMILES: c1ccc(-c2c3cc(-n4cccn4)ccc3c(-c3ccc(-n4cccn4)cc3)c3c(-c4ccccc4)c4cc(-n5cccn5)ccc4c(-c4ccc(-n5cccn5)cc4)c23)cc1
• InChI: InChI=1S/C54H36N8/c1-3-11-37(12-4-1)51-47-35-43(61-33-9-29-57-61)23-25-45(47)50(40-17-21-42(22-18-40)60-32-8-28-56-60)54-52(38-13-5-2-6-14-38)48-36-44(62-34-10-30-58-62)24-26-46(48)49(53(51)54)39-15-19-41(20-16-39)59-31-7-27-55-59/h1-36H
• InChIKey: RERAPQKOSZNOKZ-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.94
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole?

The IUPAC name of 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole (CID 23542877) is 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole.

What is the SMILES notation for 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole?

The canonical SMILES for 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole is c1ccc(-c2c3cc(-n4cccn4)ccc3c(-c3ccc(-n4cccn4)cc3)c3c(-c4ccccc4)c4cc(-n5cccn5)ccc4c(-c4ccc(-n5cccn5)cc4)c23)cc1.

What is the InChIKey of 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole?

The InChIKey is RERAPQKOSZNOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N8/c1-3-11-37(12-4-1)51-47-35-43(61-33-9-29-57-61)23-25-45(47)50(40-17-21-42(22-18-40)60-32-8-28-56-60)54-52(38-13-5-2-6-14-38)48-36-44(62-34-10-30-58-62)24-26-46(48)49(53(51)54)39-15-19-41(20-16-39)59-31-7-27-55-59/h1-36H.

What are the key properties of 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole?

1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole has a molecular weight of 796.94 g/mol, XLogP of 12.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6,12-diphenyl-2,8-di(pyrazol-1-yl)-11-(4-pyrazol-1-ylphenyl)tetracen-5-yl]phenyl]pyrazole is sourced from PubChem (CID 23542877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).