2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene

C48H58 — CID 91008962

About 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene

2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene (PubChem CID 91008962) has the molecular formula C48H58 and a molecular weight of 634.99 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene
• PubChem CID: 91008962
• Molecular Formula: C48H58
• Molecular Weight: 634.99 g/mol
• Exact Mass: 634.45
• IUPAC Name: 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene
• SMILES: CC1C=C(C(C)(C)C)C=C1c1c(C(C)(C)C)cc(-c2ccccc2)c2c1C(Cc1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C48H58/c1-30-25-35(47(8,9)10)28-37(30)43-41(48(11,12)13)29-38(32-17-15-14-16-18-32)42-36-24-23-34(46(5,6)7)27-39(36)40(44(42)43)26-31-19-21-33(22-20-31)45(2,3)4/h14-25,27-30,40H,26H2,1-13H3
• InChIKey: OGPBADPZMQKLHC-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.99
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene?

The IUPAC name of 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene (CID 91008962) is 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene.

What is the SMILES notation for 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene?

The canonical SMILES for 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene is CC1C=C(C(C)(C)C)C=C1c1c(C(C)(C)C)cc(-c2ccccc2)c2c1C(Cc1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene?

The InChIKey is OGPBADPZMQKLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58/c1-30-25-35(47(8,9)10)28-37(30)43-41(48(11,12)13)29-38(32-17-15-14-16-18-32)42-36-24-23-34(46(5,6)7)27-39(36)40(44(42)43)26-31-19-21-33(22-20-31)45(2,3)4/h14-25,27-30,40H,26H2,1-13H3.

What are the key properties of 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene?

2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene has a molecular weight of 634.99 g/mol, XLogP of 13.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene is sourced from PubChem (CID 91008962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).