(5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium

C60H62NO+ — CID 174314033

About (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium

(5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium (PubChem CID 174314033) has the molecular formula C60H62NO+ and a molecular weight of 813.16 g/mol. Its IUPAC name is (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium.

Molecular Properties

• Compound Name: (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium
• PubChem CID: 174314033
• Molecular Formula: C60H62NO+
• Molecular Weight: 813.16 g/mol
• Exact Mass: 812.48
• IUPAC Name: (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium
• SMILES: CC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c1oc1c([N+](C)(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cccc(C(C)(C)C)c3-4)cccc12
• InChI: InChI=1S/C60H62NO/c1-36(2)46-32-38(37-24-26-39(27-25-37)57(3,4)5)33-47-44-19-16-23-53(56(44)62-55(46)47)61(13,40-28-30-43-42-18-14-15-20-48(42)59(9,10)51(43)34-40)41-29-31-45-52(35-41)60(11,12)50-22-17-21-49(54(45)50)58(6,7)8/h14-36H,1-13H3/q+1
• InChIKey: KIRAHEPXXKKWJQ-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.16
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium?

The IUPAC name of (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium (CID 174314033) is (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium.

What is the SMILES notation for (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium?

The canonical SMILES for (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium is CC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c1oc1c([N+](C)(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cccc(C(C)(C)C)c3-4)cccc12.

What is the InChIKey of (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium?

The InChIKey is KIRAHEPXXKKWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62NO/c1-36(2)46-32-38(37-24-26-39(27-25-37)57(3,4)5)33-47-44-19-16-23-53(56(44)62-55(46)47)61(13,40-28-30-43-42-18-14-15-20-48(42)59(9,10)51(43)34-40)41-29-31-45-52(35-41)60(11,12)50-22-17-21-49(54(45)50)58(6,7)8/h14-36H,1-13H3/q+1.

What are the key properties of (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium?

(5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium has a molecular weight of 813.16 g/mol, XLogP of 17.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butyl-9,9-dimethylfluoren-2-yl)-[8-(4-tert-butylphenyl)-6-propan-2-yldibenzofuran-4-yl]-(9,9-dimethylfluoren-2-yl)-methylazanium is sourced from PubChem (CID 174314033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).