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

C60H48N4 — CID 155475628

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

7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 155475628) has the molecular formula C60H48N4 and a molecular weight of 825.07 g/mol. Its IUPAC name is 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile
• PubChem CID: 155475628
• Molecular Formula: C60H48N4
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.39
• IUPAC Name: 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile
• SMILES: CC1CCC2=C(C1)C1(c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc31)c1ccccc1C2(C)C
• InChI: InChI=1S/C60H48N4/c1-36-23-29-48-53(31-36)60(49-21-13-12-20-47(49)58(48,2)3)46-30-26-40(41-25-28-43-42-27-24-37(35-61)32-51(42)59(4,5)52(43)34-41)33-45(46)54-44(19-14-22-50(54)60)57-63-55(38-15-8-6-9-16-38)62-56(64-57)39-17-10-7-11-18-39/h6-22,24-28,30,32-34,36H,23,29,31H2,1-5H3
• InChIKey: ICCKTVWBEOFOSX-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile (CID 155475628) is 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-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)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile?

The canonical SMILES for 7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile is CC1CCC2=C(C1)C1(c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc31)c1ccccc1C2(C)C.

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

The InChIKey is ICCKTVWBEOFOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N4/c1-36-23-29-48-53(31-36)60(49-21-13-12-20-47(49)58(48,2)3)46-30-26-40(41-25-28-43-42-27-24-37(35-61)32-51(42)59(4,5)52(43)34-41)33-45(46)54-44(19-14-22-50(54)60)57-63-55(38-15-8-6-9-16-38)62-56(64-57)39-17-10-7-11-18-39/h6-22,24-28,30,32-34,36H,23,29,31H2,1-5H3.

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

7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 825.07 g/mol, XLogP of 14.44, 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)-2,10,10-trimethylspiro[1,2,3,4-tetrahydroanthracene-9,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 155475628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).