3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline

C59H40N4 — CID 146494811

About 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline

3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline (PubChem CID 146494811) has the molecular formula C59H40N4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline
• PubChem CID: 146494811
• Molecular Formula: C59H40N4
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.33
• IUPAC Name: 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline
• SMILES: Nc1cccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6N(c6ccccc6)c6ccccc65)c4)n3)c2)c1
• InChI: InChI=1S/C59H40N4/c60-45-24-15-20-41(37-45)40-19-13-23-44(35-40)58-61-53(39-17-3-1-4-18-39)38-54(62-58)43-22-14-21-42(36-43)47-28-16-32-52-57(47)48-27-7-8-29-49(48)59(52)50-30-9-11-33-55(50)63(46-25-5-2-6-26-46)56-34-12-10-31-51(56)59/h1-38H,60H2
• InChIKey: UUKYJVPBTMGZBR-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 55.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline?

The IUPAC name of 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline (CID 146494811) is 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline.

What is the SMILES notation for 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline?

The canonical SMILES for 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline is Nc1cccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6N(c6ccccc6)c6ccccc65)c4)n3)c2)c1.

What is the InChIKey of 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline?

The InChIKey is UUKYJVPBTMGZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4/c60-45-24-15-20-41(37-45)40-19-13-23-44(35-40)58-61-53(39-17-3-1-4-18-39)38-54(62-58)43-22-14-21-42(36-43)47-28-16-32-52-57(47)48-27-7-8-29-49(48)59(52)50-30-9-11-33-55(50)63(46-25-5-2-6-26-46)56-34-12-10-31-51(56)59/h1-38H,60H2.

What are the key properties of 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline?

3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline has a molecular weight of 805.00 g/mol, XLogP of 14.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline is sourced from PubChem (CID 146494811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).