2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene

C39H36Cl2 — CID 87921945

IUPAC2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c(C3=CC=CC3)c1C=2
InChIInChI=1S/C39H36Cl2/c1-38(2,3)28-16-11-27-21-33-32(31(27)22-28)23-34(39(4,5)6)37(36(33)24-9-7-8-10-24)35(25-12-17-29(40)18-13-25)26-14-19-30(41)20-15-26/h7-9,11-23H,10H2,1-6H3
InChIKeyALDUSGWGJXZOPQ-UHFFFAOYSA-N
MW575.62 g/mol
LogP9.61
Rot. Bonds3

About 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene

2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene (PubChem CID 87921945) has the molecular formula C39H36Cl2 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene.

Molecular Properties

Compound Name2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
PubChem CID87921945
Molecular FormulaC39H36Cl2
Molecular Weight575.62 g/mol
Exact Mass574.22
IUPAC Name2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c(C3=CC=CC3)c1C=2
InChIInChI=1S/C39H36Cl2/c1-38(2,3)28-16-11-27-21-33-32(31(27)22-28)23-34(39(4,5)6)37(36(33)24-9-7-8-10-24)35(25-12-17-29(40)18-13-25)26-14-19-30(41)20-15-26/h7-9,11-23H,10H2,1-6H3
InChIKeyALDUSGWGJXZOPQ-UHFFFAOYSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
CID 87921993
2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87922158
2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
CID 87070414
2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
CID 173105832
4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene
CID 140528779
4-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-2,4-dien-1-yl-2,7-dimethylfluorene
CID 141234287
3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87774448
3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87079309
(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-3-yl)-trimethylsilane
CID 87110240
3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene
CID 87922002
2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87997323
4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87922113

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
The IUPAC name of 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene (CID 87921945) is 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene.
What is the SMILES notation for 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
The canonical SMILES for 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene is CC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c(C3=CC=CC3)c1C=2.
What is the InChIKey of 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
The InChIKey is ALDUSGWGJXZOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2/c1-38(2,3)28-16-11-27-21-33-32(31(27)22-28)23-34(39(4,5)6)37(36(33)24-9-7-8-10-24)35(25-12-17-29(40)18-13-25)26-14-19-30(41)20-15-26/h7-9,11-23H,10H2,1-6H3.
What are the key properties of 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene has a molecular weight of 575.62 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene is sourced from PubChem (CID 87921945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).