2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C63H43N3 — CID 153293234

About 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 153293234) has the molecular formula C63H43N3 and a molecular weight of 842.06 g/mol. Its IUPAC name is 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 153293234
• Molecular Formula: C63H43N3
• Molecular Weight: 842.06 g/mol
• Exact Mass: 841.35
• IUPAC Name: 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2C2(c3ccc(-c4cc5ccccc5c5ccccc45)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cccc32)c2ccccc21
• InChI: InChI=1S/C63H43N3/c1-62(2)53-27-13-15-29-55(53)63(56-30-16-14-28-54(56)62)52-37-36-45(50-38-44-22-9-10-23-46(44)47-24-11-12-25-48(47)50)39-51(52)58-49(26-17-31-57(58)63)61-65-59(42-20-7-4-8-21-42)64-60(66-61)43-34-32-41(33-35-43)40-18-5-3-6-19-40/h3-39H,1-2H3
• InChIKey: FRPJSHHUQICYLN-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 153293234) is 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccc(-c4cc5ccccc5c5ccccc45)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cccc32)c2ccccc21.

What is the InChIKey of 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is FRPJSHHUQICYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N3/c1-62(2)53-27-13-15-29-55(53)63(56-30-16-14-28-54(56)62)52-37-36-45(50-38-44-22-9-10-23-46(44)47-24-11-12-25-48(47)50)39-51(52)58-49(26-17-31-57(58)63)61-65-59(42-20-7-4-8-21-42)64-60(66-61)43-34-32-41(33-35-43)40-18-5-3-6-19-40/h3-39H,1-2H3.

What are the key properties of 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 842.06 g/mol, XLogP of 15.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 153293234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).