N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine

C72H49NO — CID 166647090

About N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine

N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine (PubChem CID 166647090) has the molecular formula C72H49NO and a molecular weight of 944.19 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine
• PubChem CID: 166647090
• Molecular Formula: C72H49NO
• Molecular Weight: 944.19 g/mol
• Exact Mass: 943.38
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine
• SMILES: C=Cc1cccc(C2(c3cc(N(c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc4c3oc3ccccc34)c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C72H49NO/c1-4-45-18-17-19-48(40-45)72(65-29-14-10-25-58(65)59-26-11-15-30-66(59)72)68-44-51(42-63-61-27-12-16-31-69(61)74-70(63)68)73(50-37-39-60-57-24-9-13-28-64(57)71(2,3)67(60)43-50)49-35-32-46(33-36-49)47-34-38-56-54-22-6-5-20-52(54)53-21-7-8-23-55(53)62(56)41-47/h4-44H,1H2,2-3H3
• InChIKey: AIQZKSJVACATFX-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.19
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine (CID 166647090) is N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine is C=Cc1cccc(C2(c3cc(N(c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc4c3oc3ccccc34)c3ccccc3-c3ccccc32)c1.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine?

The InChIKey is AIQZKSJVACATFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49NO/c1-4-45-18-17-19-48(40-45)72(65-29-14-10-25-58(65)59-26-11-15-30-66(59)72)68-44-51(42-63-61-27-12-16-31-69(61)74-70(63)68)73(50-37-39-60-57-24-9-13-28-64(57)71(2,3)67(60)43-50)49-35-32-46(33-36-49)47-34-38-56-54-22-6-5-20-52(54)53-21-7-8-23-55(53)62(56)41-47/h4-44H,1H2,2-3H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine?

N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine has a molecular weight of 944.19 g/mol, XLogP of 19.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-4-[9-(3-ethenylphenyl)fluoren-9-yl]-N-(4-triphenylen-2-ylphenyl)dibenzofuran-2-amine is sourced from PubChem (CID 166647090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).