benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane

C49H64Zr-4 — CID 140525554

IUPACbenzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane
SMILESC=[Zr].CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C23H29.C17H23.C6H5.C2H5.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;/h9,12-13H,11H2,1-8H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;/q4*-1;;
InChIKeyVBMASGJGZVXBKO-UHFFFAOYSA-N
MW744.27 g/mol
LogP12.95
Rot. Bonds1

About benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane

benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane (PubChem CID 140525554) has the molecular formula C49H64Zr-4 and a molecular weight of 744.27 g/mol. Its IUPAC name is benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane.

Molecular Properties

Compound Namebenzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane
PubChem CID140525554
Molecular FormulaC49H64Zr-4
Molecular Weight744.27 g/mol
Exact Mass742.41
IUPAC Namebenzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane
SMILESC=[Zr].CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C23H29.C17H23.C6H5.C2H5.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;/h9,12-13H,11H2,1-8H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;/q4*-1;;
InChIKeyVBMASGJGZVXBKO-UHFFFAOYSA-N
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.27
LogP ≤ 512.95
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;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
The IUPAC name of benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane (CID 140525554) is benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane.
What is the SMILES notation for benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
The canonical SMILES for benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane is C=[Zr].CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[CH2-]C.[c-]1ccccc1.
What is the InChIKey of benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
The InChIKey is VBMASGJGZVXBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.C17H23.C6H5.C2H5.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;/h9,12-13H,11H2,1-8H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;/q4*-1;;.
What are the key properties of benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane has a molecular weight of 744.27 g/mol, XLogP of 12.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane is sourced from PubChem (CID 140525554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).