9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene

C61H42 — CID 140834630

About 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene

9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene (PubChem CID 140834630) has the molecular formula C61H42 and a molecular weight of 775.01 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene.

Molecular Properties

• Compound Name: 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene
• PubChem CID: 140834630
• Molecular Formula: C61H42
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.33
• IUPAC Name: 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(/C=C/c5ccc(-c6cccc7ccccc67)c6ccccc56)c5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C61H42/c1-61(2)57-29-14-13-23-50(57)51-36-34-42(38-58(51)61)59-52-24-9-11-26-54(52)60(55-27-12-10-25-53(55)59)56-37-33-41(45-20-6-8-22-48(45)56)31-30-40-32-35-49(46-21-7-5-19-44(40)46)47-28-15-17-39-16-3-4-18-43(39)47/h3-38H,1-2H3/b31-30+
• InChIKey: WMTZPTUEQCWALQ-NVQSTNCTSA-N
• XLogP: 16.93
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	16.93
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-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene?

The IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene (CID 140834630) is 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene.

What is the SMILES notation for 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene?

The canonical SMILES for 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(/C=C/c5ccc(-c6cccc7ccccc67)c6ccccc56)c5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene?

The InChIKey is WMTZPTUEQCWALQ-NVQSTNCTSA-N. The full InChI is InChI=1S/C61H42/c1-61(2)57-29-14-13-23-50(57)51-36-34-42(38-58(51)61)59-52-24-9-11-26-54(52)60(55-27-12-10-25-53(55)59)56-37-33-41(45-20-6-8-22-48(45)56)31-30-40-32-35-49(46-21-7-5-19-44(40)46)47-28-15-17-39-16-3-4-18-43(39)47/h3-38H,1-2H3/b31-30+.

What are the key properties of 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene?

9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene has a molecular weight of 775.01 g/mol, XLogP of 16.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-dimethylfluoren-2-yl)-10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracene is sourced from PubChem (CID 140834630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).