2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]

C64H42 — CID 140724755

About 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]

2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene] (PubChem CID 140724755) has the molecular formula C64H42 and a molecular weight of 811.04 g/mol. Its IUPAC name is 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene].

Molecular Properties

• Compound Name: 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]
• PubChem CID: 140724755
• Molecular Formula: C64H42
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.33
• IUPAC Name: 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]
• SMILES: CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5ccccc45)c3)cc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C64H42/c1-63(2)55-33-31-42(36-53(55)54-35-40-16-3-4-17-41(40)37-59(54)63)39-18-15-19-43(34-39)61-49-23-5-7-25-51(49)62(52-26-8-6-24-50(52)61)44-30-32-48-47-22-11-14-29-58(47)64(60(48)38-44)56-27-12-9-20-45(56)46-21-10-13-28-57(46)64/h3-38H,1-2H3
• InChIKey: WCMXBXLJDKQBBK-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	16.80
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 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]?

The IUPAC name of 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene] (CID 140724755) is 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene].

What is the SMILES notation for 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]?

The canonical SMILES for 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene] is CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5ccccc45)c3)cc2-c2cc3ccccc3cc21.

What is the InChIKey of 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]?

The InChIKey is WCMXBXLJDKQBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42/c1-63(2)55-33-31-42(36-53(55)54-35-40-16-3-4-17-41(40)37-59(54)63)39-18-15-19-43(34-39)61-49-23-5-7-25-51(49)62(52-26-8-6-24-50(52)61)44-30-32-48-47-22-11-14-29-58(47)64(60(48)38-44)56-27-12-9-20-45(56)46-21-10-13-28-57(46)64/h3-38H,1-2H3.

What are the key properties of 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]?

2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene] has a molecular weight of 811.04 g/mol, XLogP of 16.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 140724755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).