2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine

C51H35N3 — CID 135245759

About 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 135245759) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 135245759
• Molecular Formula: C51H35N3
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.28
• IUPAC Name: 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: C/C1=C\C=C/C(c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc3ccccc23)=C/c2ccccc2C12c1ccccc1-c1ccccc12
• InChI: InChI=1S/C51H35N3/c1-34-17-16-24-39(33-38-23-9-13-28-44(38)51(34)45-29-14-11-26-41(45)42-27-12-15-30-46(42)51)47-40-25-10-8-18-35(40)31-32-43(47)50-53-48(36-19-4-2-5-20-36)52-49(54-50)37-21-6-3-7-22-37/h2-33H,1H3/b24-16-,34-17+,39-33-
• InChIKey: VTMIYIIWGLTNSV-JGFIXZGLSA-N
• XLogP: 12.40
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 135245759) is 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine is C/C1=C\C=C/C(c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc3ccccc23)=C/c2ccccc2C12c1ccccc1-c1ccccc12.

What is the InChIKey of 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is VTMIYIIWGLTNSV-JGFIXZGLSA-N. The full InChI is InChI=1S/C51H35N3/c1-34-17-16-24-39(33-38-23-9-13-28-44(38)51(34)45-29-14-11-26-41(45)42-27-12-15-30-46(42)51)47-40-25-10-8-18-35(40)31-32-43(47)50-53-48(36-19-4-2-5-20-36)52-49(54-50)37-21-6-3-7-22-37/h2-33H,1H3/b24-16-,34-17+,39-33-.

What are the key properties of 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 689.86 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 135245759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).