9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene

C41H34 — CID 123918518

About 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene

9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene (PubChem CID 123918518) has the molecular formula C41H34 and a molecular weight of 526.72 g/mol. Its IUPAC name is 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene.

Molecular Properties

• Compound Name: 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene
• PubChem CID: 123918518
• Molecular Formula: C41H34
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.27
• IUPAC Name: 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene
• SMILES: CCC=CCc1cc(-c2c3c(c(-c4cccc5cc#ccc45)c4ccccc24)=CCCC=3)cc(C2C=CC=CC2)c1
• InChI: InChI=1S/C41H34/c1-2-3-5-15-29-26-32(30-16-6-4-7-17-30)28-33(27-29)40-36-21-10-12-23-38(36)41(39-24-13-11-22-37(39)40)35-25-14-19-31-18-8-9-20-34(31)35/h3-7,10,12,14,16,18-28,30H,2,11,13,15,17H2,1H3
• InChIKey: QJTOKIKBAUDYTD-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene?

The IUPAC name of 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene (CID 123918518) is 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene.

What is the SMILES notation for 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene?

The canonical SMILES for 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene is CCC=CCc1cc(-c2c3c(c(-c4cccc5cc#ccc45)c4ccccc24)=CCCC=3)cc(C2C=CC=CC2)c1.

What is the InChIKey of 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene?

The InChIKey is QJTOKIKBAUDYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34/c1-2-3-5-15-29-26-32(30-16-6-4-7-17-30)28-33(27-29)40-36-21-10-12-23-38(36)41(39-24-13-11-22-37(39)40)35-25-14-19-31-18-8-9-20-34(31)35/h3-7,10,12,14,16,18-28,30H,2,11,13,15,17H2,1H3.

What are the key properties of 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene?

9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene has a molecular weight of 526.72 g/mol, XLogP of 9.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-cyclohexa-2,4-dien-1-yl-5-pent-2-enylphenyl)-10-(6,7-didehydronaphthalen-1-yl)-2,3-dihydroanthracene is sourced from PubChem (CID 123918518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).