2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride

C31H24Br2Cl2Zr — CID 173345938

IUPAC2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride
SMILESBrc1ccc2c(c1)Cc1c-2ccc(Br)c1C(C1=CC=CC1)(c1ccccc1)c1ccccc1.Cl.Cl.[Zr]
InChIInChI=1S/C31H22Br2.2ClH.Zr/c32-25-15-16-26-21(19-25)20-28-27(26)17-18-29(33)30(28)31(24-13-7-8-14-24,22-9-3-1-4-10-22)23-11-5-2-6-12-23;;;/h1-13,15-19H,14,20H2;2*1H;
InChIKeyJLOIKJUEKFIVOH-UHFFFAOYSA-N
MW718.47 g/mol
LogP9.84
Rot. Bonds4

About 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride

2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride (PubChem CID 173345938) has the molecular formula C31H24Br2Cl2Zr and a molecular weight of 718.47 g/mol. Its IUPAC name is 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride.

Molecular Properties

Compound Name2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride
PubChem CID173345938
Molecular FormulaC31H24Br2Cl2Zr
Molecular Weight718.47 g/mol
Exact Mass713.87
IUPAC Name2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride
SMILESBrc1ccc2c(c1)Cc1c-2ccc(Br)c1C(C1=CC=CC1)(c1ccccc1)c1ccccc1.Cl.Cl.[Zr]
InChIInChI=1S/C31H22Br2.2ClH.Zr/c32-25-15-16-26-21(19-25)20-28-27(26)17-18-29(33)30(28)31(24-13-7-8-14-24,22-9-3-1-4-10-22)23-11-5-2-6-12-23;;;/h1-13,15-19H,14,20H2;2*1H;
InChIKeyJLOIKJUEKFIVOH-UHFFFAOYSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.47
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
CID 173284032
2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
CID 86606714
2,7-dibromo-9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene
CID 22358360
2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
CID 173043554
1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene
CID 173283840
1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(prop-1-en-2-yl)-9H-fluorene
CID 18942566
7-bromo-1-chloro-9H-fluorene
CID 170283983
2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
CID 140517693
5,9-dibromo-7H-benzo[c]fluorene
CID 135397549
(7-bromo-9H-fluoren-1-yl) hypochlorite
CID 168875407
(2,7-dibromo-9H-fluoren-1-yl)methylcarbamic acid
CID 174857044
9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
CID 173284031

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride?
The IUPAC name of 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride (CID 173345938) is 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride.
What is the SMILES notation for 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride?
The canonical SMILES for 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride is Brc1ccc2c(c1)Cc1c-2ccc(Br)c1C(C1=CC=CC1)(c1ccccc1)c1ccccc1.Cl.Cl.[Zr].
What is the InChIKey of 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride?
The InChIKey is JLOIKJUEKFIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br2.2ClH.Zr/c32-25-15-16-26-21(19-25)20-28-27(26)17-18-29(33)30(28)31(24-13-7-8-14-24,22-9-3-1-4-10-22)23-11-5-2-6-12-23;;;/h1-13,15-19H,14,20H2;2*1H;.
What are the key properties of 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride?
2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride has a molecular weight of 718.47 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride is sourced from PubChem (CID 173345938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).