9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride

C41H42Cl2Zr — CID 23223075

IUPAC9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride
SMILESCc1cc(C)c(-c2ccc3c(c2)C(C2(C4=CC=CC4)CCCC2)c2cc(-c4c(C)cc(C)cc4C)ccc2-3)c(C)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C41H42.2ClH.Zr/c1-25-19-27(3)38(28(4)20-25)31-13-15-34-35-16-14-32(39-29(5)21-26(2)22-30(39)6)24-37(35)40(36(34)23-31)41(17-9-10-18-41)33-11-7-8-12-33;;;/h7-8,11,13-16,19-24,40H,9-10,12,17-18H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZCIANHXGMCLKKH-UHFFFAOYSA-L
MW696.92 g/mol
LogP5.44
Rot. Bonds4

About 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride

9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride (PubChem CID 23223075) has the molecular formula C41H42Cl2Zr and a molecular weight of 696.92 g/mol. Its IUPAC name is 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride
PubChem CID23223075
Molecular FormulaC41H42Cl2Zr
Molecular Weight696.92 g/mol
Exact Mass694.17
IUPAC Name9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride
SMILESCc1cc(C)c(-c2ccc3c(c2)C(C2(C4=CC=CC4)CCCC2)c2cc(-c4c(C)cc(C)cc4C)ccc2-3)c(C)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C41H42.2ClH.Zr/c1-25-19-27(3)38(28(4)20-25)31-13-15-34-35-16-14-32(39-29(5)21-26(2)22-30(39)6)24-37(35)40(36(34)23-31)41(17-9-10-18-41)33-11-7-8-12-33;;;/h7-8,11,13-16,19-24,40H,9-10,12,17-18H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZCIANHXGMCLKKH-UHFFFAOYSA-L
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.92
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride (CID 23223075) is 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride is Cc1cc(C)c(-c2ccc3c(c2)C(C2(C4=CC=CC4)CCCC2)c2cc(-c4c(C)cc(C)cc4C)ccc2-3)c(C)c1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is ZCIANHXGMCLKKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H42.2ClH.Zr/c1-25-19-27(3)38(28(4)20-25)31-13-15-34-35-16-14-32(39-29(5)21-26(2)22-30(39)6)24-37(35)40(36(34)23-31)41(17-9-10-18-41)33-11-7-8-12-33;;;/h7-8,11,13-16,19-24,40H,9-10,12,17-18H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride?
9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 696.92 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclopenta-1,3-dien-1-ylcyclopentyl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 23223075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).