10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene

C68H60 — CID 90778796

About 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene

10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene (PubChem CID 90778796) has the molecular formula C68H60 and a molecular weight of 877.23 g/mol. Its IUPAC name is 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene.

Molecular Properties

• Compound Name: 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene
• PubChem CID: 90778796
• Molecular Formula: C68H60
• Molecular Weight: 877.23 g/mol
• Exact Mass: 876.47
• IUPAC Name: 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene
• SMILES: CCCCCc1ccc(-c2cc(-c3ccc(CCCCC)cc3)cc(-c3c4ccccc4c(-c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4c(-c5ccccc5)cccc34)c2)cc1
• InChI: InChI=1S/C68H60/c1-3-5-10-21-49-33-39-52(40-34-49)58-46-59(53-41-35-50(36-42-53)22-11-6-4-2)48-60(47-58)66-62-29-18-19-30-63(62)67(68-61(31-20-32-64(66)68)54-23-12-7-13-24-54)57-43-37-51(38-44-57)45-65(55-25-14-8-15-26-55)56-27-16-9-17-28-56/h7-9,12-20,23-48H,3-6,10-11,21-22H2,1-2H3
• InChIKey: RJSOJVMJGWGVKB-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.23
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene?

The IUPAC name of 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene (CID 90778796) is 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene.

What is the SMILES notation for 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene?

The canonical SMILES for 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene is CCCCCc1ccc(-c2cc(-c3ccc(CCCCC)cc3)cc(-c3c4ccccc4c(-c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4c(-c5ccccc5)cccc34)c2)cc1.

What is the InChIKey of 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene?

The InChIKey is RJSOJVMJGWGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60/c1-3-5-10-21-49-33-39-52(40-34-49)58-46-59(53-41-35-50(36-42-53)22-11-6-4-2)48-60(47-58)66-62-29-18-19-30-63(62)67(68-61(31-20-32-64(66)68)54-23-12-7-13-24-54)57-43-37-51(38-44-57)45-65(55-25-14-8-15-26-55)56-27-16-9-17-28-56/h7-9,12-20,23-48H,3-6,10-11,21-22H2,1-2H3.

What are the key properties of 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene?

10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene has a molecular weight of 877.23 g/mol, XLogP of 19.38, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3,5-bis(4-pentylphenyl)phenyl]-9-[4-(2,2-diphenylethenyl)phenyl]-1-phenylanthracene is sourced from PubChem (CID 90778796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).