[4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate

C55H42N2O2 — CID 155469214

About [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 155469214) has the molecular formula C55H42N2O2 and a molecular weight of 762.95 g/mol. Its IUPAC name is [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 155469214
• Molecular Formula: C55H42N2O2
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.32
• IUPAC Name: [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C55H42N2O2/c1-36(2)54(58)59-45-30-22-38(23-31-45)37-18-25-42(26-19-37)56(44-29-32-47-46-14-8-10-16-50(46)55(3,4)51(47)35-44)43-27-20-39(21-28-43)40-24-33-53-49(34-40)48-15-9-11-17-52(48)57(53)41-12-6-5-7-13-41/h5-35H,1H2,2-4H3
• InChIKey: VWQHCXDBGDQHEO-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 34.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate (CID 155469214) is [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1.

What is the InChIKey of [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is VWQHCXDBGDQHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N2O2/c1-36(2)54(58)59-45-30-22-38(23-31-45)37-18-25-42(26-19-37)56(44-29-32-47-46-14-8-10-16-50(46)55(3,4)51(47)35-44)43-27-20-39(21-28-43)40-24-33-53-49(34-40)48-15-9-11-17-52(48)57(53)41-12-6-5-7-13-41/h5-35H,1H2,2-4H3.

What are the key properties of [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 762.95 g/mol, XLogP of 14.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155469214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).