10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine

C102H102BN3 — CID 102104586

About 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine

10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine (PubChem CID 102104586) has the molecular formula C102H102BN3 and a molecular weight of 1380.77 g/mol. Its IUPAC name is 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine.

Molecular Properties

• Compound Name: 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
• PubChem CID: 102104586
• Molecular Formula: C102H102BN3
• Molecular Weight: 1380.77 g/mol
• Exact Mass: 1379.82
• IUPAC Name: 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(B(c3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc34)c3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C102H102BN3/c1-97(2,3)67-43-55-73(56-44-67)104(74-57-45-68(46-58-74)98(4,5)6)94-85-37-25-19-31-79(85)91(80-32-20-26-38-86(80)94)103(92-81-33-21-27-39-87(81)95(88-40-28-22-34-82(88)92)105(75-59-47-69(48-60-75)99(7,8)9)76-61-49-70(50-62-76)100(10,11)12)93-83-35-23-29-41-89(83)96(90-42-30-24-36-84(90)93)106(77-63-51-71(52-64-77)101(13,14)15)78-65-53-72(54-66-78)102(16,17)18/h19-66H,1-18H3
• InChIKey: LQJVFSCJESKOCI-UHFFFAOYSA-N
• XLogP: 27.32
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.77
LogP ≤ 5	27.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

The IUPAC name of 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine (CID 102104586) is 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine.

What is the SMILES notation for 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

The canonical SMILES for 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(B(c3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc34)c3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

The InChIKey is LQJVFSCJESKOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H102BN3/c1-97(2,3)67-43-55-73(56-44-67)104(74-57-45-68(46-58-74)98(4,5)6)94-85-37-25-19-31-79(85)91(80-32-20-26-38-86(80)94)103(92-81-33-21-27-39-87(81)95(88-40-28-22-34-82(88)92)105(75-59-47-69(48-60-75)99(7,8)9)76-61-49-70(50-62-76)100(10,11)12)93-83-35-23-29-41-89(83)96(90-42-30-24-36-84(90)93)106(77-63-51-71(52-64-77)101(13,14)15)78-65-53-72(54-66-78)102(16,17)18/h19-66H,1-18H3.

What are the key properties of 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine has a molecular weight of 1380.77 g/mol, XLogP of 27.32, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine is sourced from PubChem (CID 102104586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).