2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene

C47H54 — CID 173216630

IUPAC2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene
SMILESCCCCc1ccc(C(c2ccc(C(C)(C)C)cc2)=c2cc3c(c(C4=CC=CC4)c2C(C)(C)C)=Cc2cc(C(C)(C)C)ccc2-3)cc1
InChIInChI=1S/C47H54/c1-11-12-15-31-18-20-33(21-19-31)42(34-22-24-36(25-23-34)45(2,3)4)41-30-39-38-27-26-37(46(5,6)7)28-35(38)29-40(39)43(32-16-13-14-17-32)44(41)47(8,9)10/h13-14,16,18-30H,11-12,15,17H2,1-10H3
InChIKeyLXEFUWFZXYRTHH-UHFFFAOYSA-N
MW618.95 g/mol
LogP11.32
Rot. Bonds6

About 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene

2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene (PubChem CID 173216630) has the molecular formula C47H54 and a molecular weight of 618.95 g/mol. Its IUPAC name is 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene
PubChem CID173216630
Molecular FormulaC47H54
Molecular Weight618.95 g/mol
Exact Mass618.42
IUPAC Name2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene
SMILESCCCCc1ccc(C(c2ccc(C(C)(C)C)cc2)=c2cc3c(c(C4=CC=CC4)c2C(C)(C)C)=Cc2cc(C(C)(C)C)ccc2-3)cc1
InChIInChI=1S/C47H54/c1-11-12-15-31-18-20-33(21-19-31)42(34-22-24-36(25-23-34)45(2,3)4)41-30-39-38-27-26-37(46(5,6)7)28-35(38)29-40(39)43(32-16-13-14-17-32)44(41)47(8,9)10/h13-14,16,18-30H,11-12,15,17H2,1-10H3
InChIKeyLXEFUWFZXYRTHH-UHFFFAOYSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.95
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene?
The IUPAC name of 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene (CID 173216630) is 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene.
What is the SMILES notation for 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene?
The canonical SMILES for 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene is CCCCc1ccc(C(c2ccc(C(C)(C)C)cc2)=c2cc3c(c(C4=CC=CC4)c2C(C)(C)C)=Cc2cc(C(C)(C)C)ccc2-3)cc1.
What is the InChIKey of 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene?
The InChIKey is LXEFUWFZXYRTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54/c1-11-12-15-31-18-20-33(21-19-31)42(34-22-24-36(25-23-34)45(2,3)4)41-30-39-38-27-26-37(46(5,6)7)28-35(38)29-40(39)43(32-16-13-14-17-32)44(41)47(8,9)10/h13-14,16,18-30H,11-12,15,17H2,1-10H3.
What are the key properties of 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene?
2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene has a molecular weight of 618.95 g/mol, XLogP of 11.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene is sourced from PubChem (CID 173216630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).