bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene

C90H66N8 — CID 139147019

About bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene

bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene (PubChem CID 139147019) has the molecular formula C90H66N8 and a molecular weight of 1259.57 g/mol. Its IUPAC name is bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene.

Molecular Properties

• Compound Name: bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene
• PubChem CID: 139147019
• Molecular Formula: C90H66N8
• Molecular Weight: 1259.57 g/mol
• Exact Mass: 1258.54
• IUPAC Name: bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene
• SMILES: c1ccc2c(-c3ccn(Cc4ccc(Cn5nccc5-c5c6ccccc6cc6ccccc56)cc4)n3)c3ccccc3cc2c1.c1ccc2c(-c3ccn(Cc4ccc(Cn5nccc5-c5c6ccccc6cc6ccccc56)cc4)n3)c3ccccc3cc2c1.c1ccccc1
• InChI: InChI=1S/2C42H30N4.C6H6/c2*1-5-13-35-31(9-1)25-32-10-2-6-14-36(32)41(35)39-22-24-45(44-39)27-29-17-19-30(20-18-29)28-46-40(21-23-43-46)42-37-15-7-3-11-33(37)26-34-12-4-8-16-38(34)42;1-2-4-6-5-3-1/h2*1-26H,27-28H2;1-6H
• InChIKey: QKTMSSUKMMFHQV-UHFFFAOYSA-N
• XLogP: 21.93
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.57
LogP ≤ 5	21.93
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 bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene?

The IUPAC name of bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene (CID 139147019) is bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene.

What is the SMILES notation for bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene?

The canonical SMILES for bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene is c1ccc2c(-c3ccn(Cc4ccc(Cn5nccc5-c5c6ccccc6cc6ccccc56)cc4)n3)c3ccccc3cc2c1.c1ccc2c(-c3ccn(Cc4ccc(Cn5nccc5-c5c6ccccc6cc6ccccc56)cc4)n3)c3ccccc3cc2c1.c1ccccc1.

What is the InChIKey of bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene?

The InChIKey is QKTMSSUKMMFHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H30N4.C6H6/c2*1-5-13-35-31(9-1)25-32-10-2-6-14-36(32)41(35)39-22-24-45(44-39)27-29-17-19-30(20-18-29)28-46-40(21-23-43-46)42-37-15-7-3-11-33(37)26-34-12-4-8-16-38(34)42;1-2-4-6-5-3-1/h2*1-26H,27-28H2;1-6H.

What are the key properties of bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene?

bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene has a molecular weight of 1259.57 g/mol, XLogP of 21.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene is sourced from PubChem (CID 139147019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).