2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

C53H39N3O — CID 163960164

About 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 163960164) has the molecular formula C53H39N3O and a molecular weight of 733.92 g/mol. Its IUPAC name is 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 163960164
• Molecular Formula: C53H39N3O
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.31
• IUPAC Name: 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: CC12C=CC=CC1C1(c3ccccc3Oc3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc31)C1C=CC=CC12
• InChI: InChI=1S/C53H39N3O/c1-52-33-17-16-30-48(52)53(43-27-13-12-26-42(43)52)44-28-14-15-29-46(44)57-47-32-31-37(34-45(47)53)39-23-9-11-25-41(39)51-55-49(36-20-6-3-7-21-36)54-50(56-51)40-24-10-8-22-38(40)35-18-4-2-5-19-35/h2-34,42-43,48H,1H3
• InChIKey: SGTIQOAIKNKQKW-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 163960164) is 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is CC12C=CC=CC1C1(c3ccccc3Oc3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc31)C1C=CC=CC12.

What is the InChIKey of 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is SGTIQOAIKNKQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3O/c1-52-33-17-16-30-48(52)53(43-27-13-12-26-42(43)52)44-28-14-15-29-46(44)57-47-32-31-37(34-45(47)53)39-23-9-11-25-41(39)51-55-49(36-20-6-3-7-21-36)54-50(56-51)40-24-10-8-22-38(40)35-18-4-2-5-19-35/h2-34,42-43,48H,1H3.

What are the key properties of 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 733.92 g/mol, XLogP of 12.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163960164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).