4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene

C43H40F6 — CID 140528779

IUPAC4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene
SMILESCc1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C)c(C(C)(C)C)c1=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C=2
InChIInChI=1S/C43H40F6/c1-24-19-29-22-33-35(26-13-9-10-14-26)25(2)39(41(6,7)8)38(37(33)32(29)23-34(24)40(3,4)5)36(27-15-11-17-30(20-27)42(44,45)46)28-16-12-18-31(21-28)43(47,48)49/h9-13,15-23H,14H2,1-8H3
InChIKeyOBWNOJSCUPILGN-UHFFFAOYSA-N
MW670.78 g/mol
LogP10.96
Rot. Bonds3

About 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene

4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene (PubChem CID 140528779) has the molecular formula C43H40F6 and a molecular weight of 670.78 g/mol. Its IUPAC name is 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene.

Molecular Properties

Compound Name4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene
PubChem CID140528779
Molecular FormulaC43H40F6
Molecular Weight670.78 g/mol
Exact Mass670.30
IUPAC Name4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene
SMILESCc1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C)c(C(C)(C)C)c1=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C=2
InChIInChI=1S/C43H40F6/c1-24-19-29-22-33-35(26-13-9-10-14-26)25(2)39(41(6,7)8)38(37(33)32(29)23-34(24)40(3,4)5)36(27-15-11-17-30(20-27)42(44,45)46)28-16-12-18-31(21-28)43(47,48)49/h9-13,15-23H,14H2,1-8H3
InChIKeyOBWNOJSCUPILGN-UHFFFAOYSA-N
XLogP10.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene?
The IUPAC name of 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene (CID 140528779) is 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene.
What is the SMILES notation for 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene?
The canonical SMILES for 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene is Cc1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C)c(C(C)(C)C)c1=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C=2.
What is the InChIKey of 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene?
The InChIKey is OBWNOJSCUPILGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F6/c1-24-19-29-22-33-35(26-13-9-10-14-26)25(2)39(41(6,7)8)38(37(33)32(29)23-34(24)40(3,4)5)36(27-15-11-17-30(20-27)42(44,45)46)28-16-12-18-31(21-28)43(47,48)49/h9-13,15-23H,14H2,1-8H3.
What are the key properties of 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene?
4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene has a molecular weight of 670.78 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene is sourced from PubChem (CID 140528779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).