2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine

C44H29N3O — CID 163502299

About 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine

2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine (PubChem CID 163502299) has the molecular formula C44H29N3O and a molecular weight of 615.74 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
• PubChem CID: 163502299
• Molecular Formula: C44H29N3O
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.23
• IUPAC Name: 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
• SMILES: C1=CCCC(c2nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)nc(-c3cccc4ccccc34)n2)=C1
• InChI: InChI=1S/C44H29N3O/c1-2-14-29(15-3-1)41-45-42(47-43(46-41)34-20-12-16-28-13-4-5-17-31(28)34)30-25-26-40-38(27-30)44(37-23-10-11-24-39(37)48-40)35-21-8-6-18-32(35)33-19-7-9-22-36(33)44/h1-2,4-14,16-27H,3,15H2
• InChIKey: CVUKIBKYTPZVRD-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine (CID 163502299) is 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine is C1=CCCC(c2nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)nc(-c3cccc4ccccc34)n2)=C1.

What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

The InChIKey is CVUKIBKYTPZVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3O/c1-2-14-29(15-3-1)41-45-42(47-43(46-41)34-20-12-16-28-13-4-5-17-31(28)34)30-25-26-40-38(27-30)44(37-23-10-11-24-39(37)48-40)35-21-8-6-18-32(35)33-19-7-9-22-36(33)44/h1-2,4-14,16-27H,3,15H2.

What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine has a molecular weight of 615.74 g/mol, XLogP of 10.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 163502299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).