9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene

C55H42 — CID 145493781

About 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene

9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene (PubChem CID 145493781) has the molecular formula C55H42 and a molecular weight of 702.94 g/mol. Its IUPAC name is 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene.

Molecular Properties

• Compound Name: 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene
• PubChem CID: 145493781
• Molecular Formula: C55H42
• Molecular Weight: 702.94 g/mol
• Exact Mass: 702.33
• IUPAC Name: 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene
• SMILES: C=C/C=C(\C=C/C)c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cc(C=C)c(C=C)cc23)c(-c2ccccc2)c1
• InChI: InChI=1S/C55H42/c1-5-20-40(21-6-2)44-30-32-48(50(36-44)42-24-14-10-15-25-42)54-46-28-18-19-29-47(46)55(53-35-39(8-4)38(7-3)34-52(53)54)49-33-31-45(41-22-12-9-13-23-41)37-51(49)43-26-16-11-17-27-43/h5-37H,1,3-4H2,2H3/b21-6-,40-20+
• InChIKey: YUNJMYAAYKGRQB-LXIWRCFWSA-N
• XLogP: 15.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.94
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene?

The IUPAC name of 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene (CID 145493781) is 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene.

What is the SMILES notation for 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene?

The canonical SMILES for 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene is C=C/C=C(\C=C/C)c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cc(C=C)c(C=C)cc23)c(-c2ccccc2)c1.

What is the InChIKey of 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene?

The InChIKey is YUNJMYAAYKGRQB-LXIWRCFWSA-N. The full InChI is InChI=1S/C55H42/c1-5-20-40(21-6-2)44-30-32-48(50(36-44)42-24-14-10-15-25-42)54-46-28-18-19-29-47(46)55(53-35-39(8-4)38(7-3)34-52(53)54)49-33-31-45(41-22-12-9-13-23-41)37-51(49)43-26-16-11-17-27-43/h5-37H,1,3-4H2,2H3/b21-6-,40-20+.

What are the key properties of 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene?

9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene has a molecular weight of 702.94 g/mol, XLogP of 15.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene is sourced from PubChem (CID 145493781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).