9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene

C66H44 — CID 58402271

About 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene

9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene (PubChem CID 58402271) has the molecular formula C66H44 and a molecular weight of 837.08 g/mol. Its IUPAC name is 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene.

Molecular Properties

• Compound Name: 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene
• PubChem CID: 58402271
• Molecular Formula: C66H44
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.34
• IUPAC Name: 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene
• SMILES: C(=Cc1ccccc1-c1cccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12)c1cccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1
• InChI: InChI=1S/C66H44/c1-4-22-48(23-5-1)62-55-30-12-14-32-57(55)63(58-33-15-13-31-56(58)62)51-42-40-46(41-43-51)52-28-18-20-45(44-52)38-39-47-21-10-11-29-53(47)54-36-19-37-61-64(49-24-6-2-7-25-49)59-34-16-17-35-60(59)65(66(54)61)50-26-8-3-9-27-50/h1-44H
• InChIKey: KMFDOKNFNIJDOM-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	18.47
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'}

Frequently Asked Questions

What is the IUPAC name of 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene?

The IUPAC name of 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene (CID 58402271) is 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene.

What is the SMILES notation for 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene?

The canonical SMILES for 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene is C(=Cc1ccccc1-c1cccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12)c1cccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1.

What is the InChIKey of 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene?

The InChIKey is KMFDOKNFNIJDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44/c1-4-22-48(23-5-1)62-55-30-12-14-32-57(55)63(58-33-15-13-31-56(58)62)51-42-40-46(41-43-51)52-28-18-20-45(44-52)38-39-47-21-10-11-29-53(47)54-36-19-37-61-64(49-24-6-2-7-25-49)59-34-16-17-35-60(59)65(66(54)61)50-26-8-3-9-27-50/h1-44H.

What are the key properties of 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene?

9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene has a molecular weight of 837.08 g/mol, XLogP of 18.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-diphenyl-1-[2-[2-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]anthracene is sourced from PubChem (CID 58402271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).