benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride

C40H48Cl2Zr-4 — CID 87465156

IUPACbenzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl.[CH2-]C.[c-]1cccc2c1Cc1ccccc1-2.[c-]1ccccc1
InChIInChI=1S/C18H25.C13H9.C6H5.C2H5.CH2.2ClH.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-6-5-3-1;1-2;;;;/h4,12,14-16H,5-11H2,1-2H3;1-5,7-8H,9H2;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyRPXWDTGVJRFIDY-UHFFFAOYSA-N
MW690.95 g/mol
LogP11.11
Rot. Bonds2

About benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride

benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride (PubChem CID 87465156) has the molecular formula C40H48Cl2Zr-4 and a molecular weight of 690.95 g/mol. Its IUPAC name is benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebenzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride
PubChem CID87465156
Molecular FormulaC40H48Cl2Zr-4
Molecular Weight690.95 g/mol
Exact Mass688.22
IUPAC Namebenzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl.[CH2-]C.[c-]1cccc2c1Cc1ccccc1-2.[c-]1ccccc1
InChIInChI=1S/C18H25.C13H9.C6H5.C2H5.CH2.2ClH.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-6-5-3-1;1-2;;;;/h4,12,14-16H,5-11H2,1-2H3;1-5,7-8H,9H2;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyRPXWDTGVJRFIDY-UHFFFAOYSA-N
XLogP11.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride?
The IUPAC name of benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride (CID 87465156) is benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride.
What is the SMILES notation for benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride?
The canonical SMILES for benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride is C=[Zr].CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl.[CH2-]C.[c-]1cccc2c1Cc1ccccc1-2.[c-]1ccccc1.
What is the InChIKey of benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride?
The InChIKey is RPXWDTGVJRFIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25.C13H9.C6H5.C2H5.CH2.2ClH.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-6-5-3-1;1-2;;;;/h4,12,14-16H,5-11H2,1-2H3;1-5,7-8H,9H2;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride?
benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride has a molecular weight of 690.95 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;ethane;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87465156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).