3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene

C53H66 — CID 87070221

About 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene

3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene (PubChem CID 87070221) has the molecular formula C53H66 and a molecular weight of 703.11 g/mol. Its IUPAC name is 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene.

Molecular Properties

• Compound Name: 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
• PubChem CID: 87070221
• Molecular Formula: C53H66
• Molecular Weight: 703.11 g/mol
• Exact Mass: 702.52
• IUPAC Name: 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
• SMILES: CC1=C(c2c(C(C)(C)C)c(=C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c2=Cc2cc(C(C)(C)C)ccc2-3)C(C)C=C1C(C)(C)C
• InChI: InChI=1S/C53H66/c1-32-28-44(52(12,13)14)33(2)45(32)47-42-30-36-29-39(51(9,10)11)26-27-40(36)41(42)31-43(48(47)53(15,16)17)46(34-18-22-37(23-19-34)49(3,4)5)35-20-24-38(25-21-35)50(6,7)8/h18-32H,1-17H3
• InChIKey: QQLGBLYHKXDKER-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.11
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

The IUPAC name of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene (CID 87070221) is 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene.

What is the SMILES notation for 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

The canonical SMILES for 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene is CC1=C(c2c(C(C)(C)C)c(=C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c2=Cc2cc(C(C)(C)C)ccc2-3)C(C)C=C1C(C)(C)C.

What is the InChIKey of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

The InChIKey is QQLGBLYHKXDKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66/c1-32-28-44(52(12,13)14)33(2)45(32)47-42-30-36-29-39(51(9,10)11)26-27-40(36)41(42)31-43(48(47)53(15,16)17)46(34-18-22-37(23-19-34)49(3,4)5)35-20-24-38(25-21-35)50(6,7)8/h18-32H,1-17H3.

What are the key properties of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene has a molecular weight of 703.11 g/mol, XLogP of 13.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene is sourced from PubChem (CID 87070221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).