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

C53H66 — CID 87071120

IUPAC3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene
SMILESCCC1C=C(C(C)(C)C)C=C1c1c(C(C)(C)C)c(=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc2c1=Cc1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C53H66/c1-17-33-28-40(52(11,12)13)31-42(33)47-44-30-36-29-39(51(8,9)10)26-27-41(36)43(44)32-45(48(47)53(14,15)16)46(34-18-22-37(23-19-34)49(2,3)4)35-20-24-38(25-21-35)50(5,6)7/h18-33H,17H2,1-16H3
InChIKeyWEXCFSHVZGTGOZ-UHFFFAOYSA-N
MW703.11 g/mol
LogP13.33
Rot. Bonds4

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

3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene (PubChem CID 87071120) 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-5-ethylcyclopenta-1,3-dien-1-yl)fluorene.

Molecular Properties

Compound Name3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene
PubChem CID87071120
Molecular FormulaC53H66
Molecular Weight703.11 g/mol
Exact Mass702.52
IUPAC Name3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene
SMILESCCC1C=C(C(C)(C)C)C=C1c1c(C(C)(C)C)c(=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc2c1=Cc1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C53H66/c1-17-33-28-40(52(11,12)13)31-42(33)47-44-30-36-29-39(51(8,9)10)26-27-41(36)43(44)32-45(48(47)53(14,15)16)46(34-18-22-37(23-19-34)49(2,3)4)35-20-24-38(25-21-35)50(5,6)7/h18-33H,17H2,1-16H3
InChIKeyWEXCFSHVZGTGOZ-UHFFFAOYSA-N
XLogP13.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.11
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene
CID 91390058
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
2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene
CID 173216630
[4-[(4-tert-butylphenyl)-fluoren-1-ylidenemethyl]phenyl]-triethylsilane
CID 173247181
2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87070351
1-(5-butyl-3-tert-butylcyclopenta-1,3-dien-1-yl)-2,7-diphenyl-9H-fluorene
CID 87787624
(2,7-ditert-butyl-1-methylidene-3-phenylfluoren-4-yl)-triethylsilane
CID 174928576
3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87921888
(2,7-ditert-butylfluoren-1-ylidene)-dimethylsilane
CID 171853503
2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride
CID 173134923
2,7-ditert-butyl-9-ethyl-4-methyl-9H-fluorene;dichlorozirconium
CID 174312655
2,7-ditert-butyl-3-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene
CID 154433757

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene?
The IUPAC name of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene (CID 87071120) is 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-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-5-ethylcyclopenta-1,3-dien-1-yl)fluorene?
The canonical SMILES for 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene is CCC1C=C(C(C)(C)C)C=C1c1c(C(C)(C)C)c(=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc2c1=Cc1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene?
The InChIKey is WEXCFSHVZGTGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66/c1-17-33-28-40(52(11,12)13)31-42(33)47-44-30-36-29-39(51(8,9)10)26-27-41(36)43(44)32-45(48(47)53(14,15)16)46(34-18-22-37(23-19-34)49(2,3)4)35-20-24-38(25-21-35)50(5,6)7/h18-33H,17H2,1-16H3.
What are the key properties of 3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene?
3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene has a molecular weight of 703.11 g/mol, XLogP of 13.33, 4 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-5-ethylcyclopenta-1,3-dien-1-yl)fluorene is sourced from PubChem (CID 87071120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).