2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate

C84H64N2O2-2 — CID 164756143

About 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate

2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate (PubChem CID 164756143) has the molecular formula C84H64N2O2-2 and a molecular weight of 1133.45 g/mol. Its IUPAC name is 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate
• PubChem CID: 164756143
• Molecular Formula: C84H64N2O2-2
• Molecular Weight: 1133.45 g/mol
• Exact Mass: 1132.50
• IUPAC Name: 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate
• SMILES: Cc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3C)cc2)c2ccc(C3C([O-])C(c4ccc(N(c5ccc(-c6ccccc6C)cc5)c5ccc(-c6ccccc6C)cc5)c5cc6ccccc6cc45)C3[O-])c3cc4ccccc4cc23)cc1
• InChI: InChI=1S/C84H64N2O2/c1-53-17-5-13-25-69(53)57-29-37-65(38-30-57)85(66-39-31-58(32-40-66)70-26-14-6-18-54(70)2)79-47-45-73(75-49-61-21-9-11-23-63(61)51-77(75)79)81-83(87)82(84(81)88)74-46-48-80(78-52-64-24-12-10-22-62(64)50-76(74)78)86(67-41-33-59(34-42-67)71-27-15-7-19-55(71)3)68-43-35-60(36-44-68)72-28-16-8-20-56(72)4/h5-52,81-84H,1-4H3/q-2
• InChIKey: PORNNSULQHHYKV-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.45
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate?

The IUPAC name of 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate (CID 164756143) is 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate.

What is the SMILES notation for 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate?

The canonical SMILES for 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate is Cc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3C)cc2)c2ccc(C3C([O-])C(c4ccc(N(c5ccc(-c6ccccc6C)cc5)c5ccc(-c6ccccc6C)cc5)c5cc6ccccc6cc45)C3[O-])c3cc4ccccc4cc23)cc1.

What is the InChIKey of 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate?

The InChIKey is PORNNSULQHHYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H64N2O2/c1-53-17-5-13-25-69(53)57-29-37-65(38-30-57)85(66-39-31-58(32-40-66)70-26-14-6-18-54(70)2)79-47-45-73(75-49-61-21-9-11-23-63(61)51-77(75)79)81-83(87)82(84(81)88)74-46-48-80(78-52-64-24-12-10-22-62(64)50-76(74)78)86(67-41-33-59(34-42-67)71-27-15-7-19-55(71)3)68-43-35-60(36-44-68)72-28-16-8-20-56(72)4/h5-52,81-84H,1-4H3/q-2.

What are the key properties of 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate?

2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate has a molecular weight of 1133.45 g/mol, XLogP of 20.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 164756143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).