N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine

C44H37NO — CID 167133887

About N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine

N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine (PubChem CID 167133887) has the molecular formula C44H37NO and a molecular weight of 595.79 g/mol. Its IUPAC name is N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine.

Molecular Properties

• Compound Name: N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine
• PubChem CID: 167133887
• Molecular Formula: C44H37NO
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.29
• IUPAC Name: N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine
• SMILES: CN(C1=CC(C2=CCCC=C2)=CC(C2C=CC=CC2)C1)c1cccc2c1C1(c3ccccc3O2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C44H37NO/c1-45(34-28-32(30-15-4-2-5-16-30)27-33(29-34)31-17-6-3-7-18-31)40-24-14-26-42-43(40)44(39-23-12-13-25-41(39)46-42)37-21-10-8-19-35(37)36-20-9-11-22-38(36)44/h2,4-6,8-15,17-27,29-30,32H,3,7,16,28H2,1H3
• InChIKey: UHTYFRLHKVWGAQ-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine?

The IUPAC name of N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine (CID 167133887) is N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine.

What is the SMILES notation for N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine?

The canonical SMILES for N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine is CN(C1=CC(C2=CCCC=C2)=CC(C2C=CC=CC2)C1)c1cccc2c1C1(c3ccccc3O2)c2ccccc2-c2ccccc21.

What is the InChIKey of N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine?

The InChIKey is UHTYFRLHKVWGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37NO/c1-45(34-28-32(30-15-4-2-5-16-30)27-33(29-34)31-17-6-3-7-18-31)40-24-14-26-42-43(40)44(39-23-12-13-25-41(39)46-42)37-21-10-8-19-35(37)36-20-9-11-22-38(36)44/h2,4-6,8-15,17-27,29-30,32H,3,7,16,28H2,1H3.

What are the key properties of N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine?

N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine has a molecular weight of 595.79 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine is sourced from PubChem (CID 167133887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).