9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene

C81H54 — CID 20822310

About 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene

9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene (PubChem CID 20822310) has the molecular formula C81H54 and a molecular weight of 1027.32 g/mol. Its IUPAC name is 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene.

Molecular Properties

• Compound Name: 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene
• PubChem CID: 20822310
• Molecular Formula: C81H54
• Molecular Weight: 1027.32 g/mol
• Exact Mass: 1026.42
• IUPAC Name: 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene
• SMILES: CC1(C)c2cc(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)ccc2-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C81H54/c1-81(2)73-49-57(77-63-33-11-9-31-61(63)75(62-32-10-12-34-64(62)77)55-29-21-27-53(47-55)51-23-5-3-6-24-51)43-45-59(73)60-46-44-58(50-74(60)81)78-67-37-15-19-41-71(67)80(72-42-20-16-38-68(72)78)79-69-39-17-13-35-65(69)76(66-36-14-18-40-70(66)79)56-30-22-28-54(48-56)52-25-7-4-8-26-52/h3-50H,1-2H3
• InChIKey: IFDVYONAIANSPI-UHFFFAOYSA-N
• XLogP: 22.58
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.32
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene?

The IUPAC name of 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene (CID 20822310) is 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene.

What is the SMILES notation for 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene?

The canonical SMILES for 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene is CC1(C)c2cc(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)ccc2-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene?

The InChIKey is IFDVYONAIANSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H54/c1-81(2)73-49-57(77-63-33-11-9-31-61(63)75(62-32-10-12-34-64(62)77)55-29-21-27-53(47-55)51-23-5-3-6-24-51)43-45-59(73)60-46-44-58(50-74(60)81)78-67-37-15-19-41-71(67)80(72-42-20-16-38-68(72)78)79-69-39-17-13-35-65(69)76(66-36-14-18-40-70(66)79)56-30-22-28-54(48-56)52-25-7-4-8-26-52/h3-50H,1-2H3.

What are the key properties of 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene?

9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene has a molecular weight of 1027.32 g/mol, XLogP of 22.58, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene is sourced from PubChem (CID 20822310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).