2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene

C47H54 — CID 173105832

About 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene

2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene (PubChem CID 173105832) has the molecular formula C47H54 and a molecular weight of 618.95 g/mol. Its IUPAC name is 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene.

Molecular Properties

• Compound Name: 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
• PubChem CID: 173105832
• Molecular Formula: C47H54
• Molecular Weight: 618.95 g/mol
• Exact Mass: 618.42
• IUPAC Name: 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
• SMILES: CC1=C(c2c3c(cc(C(C)(C)C)c2=C(c2ccc(C)cc2)c2ccc(C)cc2)=c2cc(C(C)(C)C)ccc2=C3)C(C)C=C1C(C)(C)C
• InChI: InChI=1S/C47H54/c1-28-14-18-32(19-15-28)42(33-20-16-29(2)17-21-33)44-40(47(11,12)13)27-37-36-26-35(45(5,6)7)23-22-34(36)25-38(37)43(44)41-30(3)24-39(31(41)4)46(8,9)10/h14-27,30H,1-13H3
• InChIKey: HBFYIGPEDOCFKF-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.95
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

The IUPAC name of 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene (CID 173105832) is 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene.

What is the SMILES notation for 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

The canonical SMILES for 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene is CC1=C(c2c3c(cc(C(C)(C)C)c2=C(c2ccc(C)cc2)c2ccc(C)cc2)=c2cc(C(C)(C)C)ccc2=C3)C(C)C=C1C(C)(C)C.

What is the InChIKey of 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

The InChIKey is HBFYIGPEDOCFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54/c1-28-14-18-32(19-15-28)42(33-20-16-29(2)17-21-33)44-40(47(11,12)13)27-37-36-26-35(45(5,6)7)23-22-34(36)25-38(37)43(44)41-30(3)24-39(31(41)4)46(8,9)10/h14-27,30H,1-13H3.

What are the key properties of 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?

2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene has a molecular weight of 618.95 g/mol, XLogP of 10.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene is sourced from PubChem (CID 173105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).