3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline

C55H42N4 — CID 146495382

About 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline

3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline (PubChem CID 146495382) has the molecular formula C55H42N4 and a molecular weight of 758.97 g/mol. Its IUPAC name is 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline
• PubChem CID: 146495382
• Molecular Formula: C55H42N4
• Molecular Weight: 758.97 g/mol
• Exact Mass: 758.34
• IUPAC Name: 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4cccc(C5=NC(c6ccccc6)N=C(c6cccc(-c7cccc(N)c7)c6)N5)c4)ccc32)c2ccccc21
• InChI: InChI=1S/C55H42N4/c1-54(2)47-25-8-10-27-49(47)55(50-28-11-9-26-48(50)54)45-24-7-6-23-43(45)44-34-39(29-30-46(44)55)37-18-13-21-41(32-37)53-58-51(35-15-4-3-5-16-35)57-52(59-53)40-20-12-17-36(31-40)38-19-14-22-42(56)33-38/h3-34,51H,56H2,1-2H3,(H,57,58,59)
• InChIKey: JECGXCJBJCSQQD-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 62.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.97
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	2
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-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline?

The IUPAC name of 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline (CID 146495382) is 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline.

What is the SMILES notation for 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline?

The canonical SMILES for 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline is CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4cccc(C5=NC(c6ccccc6)N=C(c6cccc(-c7cccc(N)c7)c6)N5)c4)ccc32)c2ccccc21.

What is the InChIKey of 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline?

The InChIKey is JECGXCJBJCSQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N4/c1-54(2)47-25-8-10-27-49(47)55(50-28-11-9-26-48(50)54)45-24-7-6-23-43(45)44-34-39(29-30-46(44)55)37-18-13-21-41(32-37)53-58-51(35-15-4-3-5-16-35)57-52(59-53)40-20-12-17-36(31-40)38-19-14-22-42(56)33-38/h3-34,51H,56H2,1-2H3,(H,57,58,59).

What are the key properties of 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline?

3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline has a molecular weight of 758.97 g/mol, XLogP of 12.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline is sourced from PubChem (CID 146495382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).