7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile

C59H42N4 — CID 152784845

About 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile

7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 152784845) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile
• PubChem CID: 152784845
• Molecular Formula: C59H42N4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.34
• IUPAC Name: 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)-c3c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4C(C)(C)c4ccccc43)cc21
• InChI: InChI=1S/C59H42N4/c1-57(2)46-21-11-13-23-48(46)59(49-24-14-12-22-47(49)57)45-31-28-39(40-27-30-42-41-29-26-36(35-60)32-51(41)58(3,4)52(42)34-40)33-44(45)53-43(20-15-25-50(53)59)56-62-54(37-16-7-5-8-17-37)61-55(63-56)38-18-9-6-10-19-38/h5-34H,1-4H3
• InChIKey: RUPWSLOVKKBZQG-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile?

The IUPAC name of 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile (CID 152784845) is 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile.

What is the SMILES notation for 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile?

The canonical SMILES for 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)-c3c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4C(C)(C)c4ccccc43)cc21.

What is the InChIKey of 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile?

The InChIKey is RUPWSLOVKKBZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N4/c1-57(2)46-21-11-13-23-48(46)59(49-24-14-12-22-47(49)57)45-31-28-39(40-27-30-42-41-29-26-36(35-60)32-51(41)58(3,4)52(42)34-40)33-44(45)53-43(20-15-25-50(53)59)56-62-54(37-16-7-5-8-17-37)61-55(63-56)38-18-9-6-10-19-38/h5-34H,1-4H3.

What are the key properties of 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile?

7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 807.01 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 152784845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).