9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene

C70H48 — CID 59695983

About 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene

9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene (PubChem CID 59695983) has the molecular formula C70H48 and a molecular weight of 889.15 g/mol. Its IUPAC name is 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene.

Molecular Properties

• Compound Name: 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene
• PubChem CID: 59695983
• Molecular Formula: C70H48
• Molecular Weight: 889.15 g/mol
• Exact Mass: 888.38
• IUPAC Name: 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene
• SMILES: CC#CC#Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)cc(-c4c5ccccc5c(-c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)c5ccccc45)c3)cc2)cc1
• InChI: InChI=1S/C70H48/c1-3-4-7-16-50-27-33-53(34-28-50)55-39-43-57(44-40-55)62-46-61(56-41-37-54(38-42-56)52-31-25-49(2)26-32-52)47-63(48-62)70-66-23-14-12-21-64(66)69(65-22-13-15-24-67(65)70)60-35-29-51(30-36-60)45-68(58-17-8-5-9-18-58)59-19-10-6-11-20-59/h5-6,8-15,17-48H,1-2H3
• InChIKey: DUKXPGBHBVSZRQ-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.15
LogP ≤ 5	18.27
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene?

The IUPAC name of 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene (CID 59695983) is 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene.

What is the SMILES notation for 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene?

The canonical SMILES for 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene is CC#CC#Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)cc(-c4c5ccccc5c(-c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)c5ccccc45)c3)cc2)cc1.

What is the InChIKey of 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene?

The InChIKey is DUKXPGBHBVSZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48/c1-3-4-7-16-50-27-33-53(34-28-50)55-39-43-57(44-40-55)62-46-61(56-41-37-54(38-42-56)52-31-25-49(2)26-32-52)47-63(48-62)70-66-23-14-12-21-64(66)69(65-22-13-15-24-67(65)70)60-35-29-51(30-36-60)45-68(58-17-8-5-9-18-58)59-19-10-6-11-20-59/h5-6,8-15,17-48H,1-2H3.

What are the key properties of 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene?

9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene has a molecular weight of 889.15 g/mol, XLogP of 18.27, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,2-diphenylethenyl)phenyl]-10-[3-[4-(4-methylphenyl)phenyl]-5-[4-(4-penta-1,3-diynylphenyl)phenyl]phenyl]anthracene is sourced from PubChem (CID 59695983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).