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

C43H32Zr — CID 173284032

IUPAC1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
SMILESC1=CCC(C(c2ccccc2)(c2ccccc2)c2c(-c3ccccc3)ccc3c2Cc2cc(-c4ccccc4)ccc2-3)=C1.[Zr]
InChIInChI=1S/C43H32.Zr/c1-5-15-31(16-6-1)33-25-26-38-34(29-33)30-41-40(38)28-27-39(32-17-7-2-8-18-32)42(41)43(37-23-13-14-24-37,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-23,25-29H,24,30H2;
InChIKeyXRMCOPNJOXWOCV-UHFFFAOYSA-N
MW639.95 g/mol
LogP10.81
Rot. Bonds6

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

1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium (PubChem CID 173284032) has the molecular formula C43H32Zr and a molecular weight of 639.95 g/mol. Its IUPAC name is 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium.

Molecular Properties

Compound Name1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
PubChem CID173284032
Molecular FormulaC43H32Zr
Molecular Weight639.95 g/mol
Exact Mass638.16
IUPAC Name1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
SMILESC1=CCC(C(c2ccccc2)(c2ccccc2)c2c(-c3ccccc3)ccc3c2Cc2cc(-c4ccccc4)ccc2-3)=C1.[Zr]
InChIInChI=1S/C43H32.Zr/c1-5-15-31(16-6-1)33-25-26-38-34(29-33)30-41-40(38)28-27-39(32-17-7-2-8-18-32)42(41)43(37-23-13-14-24-37,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-23,25-29H,24,30H2;
InChIKeyXRMCOPNJOXWOCV-UHFFFAOYSA-N
XLogP10.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.95
LogP ≤ 510.81
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

2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
CID 86606714
9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
CID 173284031
1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride
CID 173217023
1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(2,4,6-trimethylphenyl)-9H-fluorene
CID 173283840
1-tert-butyl-2-phenyl-9H-fluorene
CID 172750922
2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
CID 173043554
2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
CID 140517693
1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(prop-1-en-2-yl)-9H-fluorene
CID 18942566
1-methyl-6-phenyl-9H-fluorene
CID 157259892
2,3-dimethyl-6-phenyl-1H-indene
CID 173147949
1,2,4-triphenylbenzene
CID 518325
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
The IUPAC name of 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium (CID 173284032) is 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium.
What is the SMILES notation for 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
The canonical SMILES for 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium is C1=CCC(C(c2ccccc2)(c2ccccc2)c2c(-c3ccccc3)ccc3c2Cc2cc(-c4ccccc4)ccc2-3)=C1.[Zr].
What is the InChIKey of 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
The InChIKey is XRMCOPNJOXWOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32.Zr/c1-5-15-31(16-6-1)33-25-26-38-34(29-33)30-41-40(38)28-27-39(32-17-7-2-8-18-32)42(41)43(37-23-13-14-24-37,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-23,25-29H,24,30H2;.
What are the key properties of 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium has a molecular weight of 639.95 g/mol, XLogP of 10.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium is sourced from PubChem (CID 173284032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).