2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene

C36H32 — CID 171844791

About 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene

2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene (PubChem CID 171844791) has the molecular formula C36H32 and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene.

Molecular Properties

• Compound Name: 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene
• PubChem CID: 171844791
• Molecular Formula: C36H32
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.25
• IUPAC Name: 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene
• SMILES: C=CC/C=C\C(=C/[C@H](C)C=C)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccc(C)cc12
• InChI: InChI=1S/C36H32/c1-5-7-8-15-29(22-25(3)6-2)36-32-17-12-11-16-31(32)35(33-21-18-26(4)23-34(33)36)30-20-19-27-13-9-10-14-28(27)24-30/h5-6,8-25H,1-2,7H2,3-4H3/b15-8-,29-22+/t25-/m1/s1
• InChIKey: QFIVNLZULGUWJM-GSVNTNDMSA-N
• XLogP: 10.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene?

The IUPAC name of 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene (CID 171844791) is 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene.

What is the SMILES notation for 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene?

The canonical SMILES for 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene is C=CC/C=C\C(=C/[C@H](C)C=C)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccc(C)cc12.

What is the InChIKey of 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene?

The InChIKey is QFIVNLZULGUWJM-GSVNTNDMSA-N. The full InChI is InChI=1S/C36H32/c1-5-7-8-15-29(22-25(3)6-2)36-32-17-12-11-16-31(32)35(33-21-18-26(4)23-34(33)36)30-20-19-27-13-9-10-14-28(27)24-30/h5-6,8-25H,1-2,7H2,3-4H3/b15-8-,29-22+/t25-/m1/s1.

What are the key properties of 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene?

2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene has a molecular weight of 464.65 g/mol, XLogP of 10.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-9-[(3R,4E,6Z)-3-methyldeca-1,4,6,9-tetraen-5-yl]-10-naphthalen-2-ylanthracene is sourced from PubChem (CID 171844791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).