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

C43H32Zr — CID 173284031

IUPAC9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
SMILESC1=CCC(C(c2ccccc2)(c2ccccc2)C2c3cc(-c4ccccc4)ccc3-c3ccc(-c4ccccc4)cc32)=C1.[Zr]
InChIInChI=1S/C43H32.Zr/c1-5-15-31(16-6-1)33-25-27-38-39-28-26-34(32-17-7-2-8-18-32)30-41(39)42(40(38)29-33)43(37-23-13-14-24-37,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-23,25-30,42H,24H2;
InChIKeyMHKQZZDUDGKWHB-UHFFFAOYSA-N
MW639.95 g/mol
LogP11.00
Rot. Bonds6

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

9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium (PubChem CID 173284031) has the molecular formula C43H32Zr and a molecular weight of 639.95 g/mol. Its IUPAC name is 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium.

Molecular Properties

Compound Name9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
PubChem CID173284031
Molecular FormulaC43H32Zr
Molecular Weight639.95 g/mol
Exact Mass638.16
IUPAC Name9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
SMILESC1=CCC(C(c2ccccc2)(c2ccccc2)C2c3cc(-c4ccccc4)ccc3-c3ccc(-c4ccccc4)cc32)=C1.[Zr]
InChIInChI=1S/C43H32.Zr/c1-5-15-31(16-6-1)33-25-27-38-39-28-26-34(32-17-7-2-8-18-32)30-41(39)42(40(38)29-33)43(37-23-13-14-24-37,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-23,25-30,42H,24H2;
InChIKeyMHKQZZDUDGKWHB-UHFFFAOYSA-N
XLogP11.00
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 ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,7-dibromo-9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene
CID 22358360
2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene
CID 170908798
7-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-7H-benzo[c]fluorene;zirconium(2+);dichloride
CID 19384790
2-cyclopenta-1,3-dien-1-yl-9-propyl-9H-fluorene
CID 90787993
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
1,2,4-triphenylbenzene
CID 518325
3-methyl-5-phenyl-3H-2-benzofuran-1-one
CID 156634923
9-(1-cyclohexyl-1-cyclopenta-2,4-dien-1-ylpentyl)-2,7-diphenyl-9H-fluorene
CID 175228506
3-methyl-5-phenyl-2,3-dihydroinden-1-one
CID 11637152
9-(2-cyclopenta-1,3-dien-1-ylhexan-2-yl)-9H-fluorene;dihydrochloride
CID 174295322
9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene
CID 18402444
12-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;zirconium(2+);dichloride
CID 173283866

Frequently Asked Questions

What is the IUPAC name of 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
The IUPAC name of 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium (CID 173284031) is 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium.
What is the SMILES notation for 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
The canonical SMILES for 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium is C1=CCC(C(c2ccccc2)(c2ccccc2)C2c3cc(-c4ccccc4)ccc3-c3ccc(-c4ccccc4)cc32)=C1.[Zr].
What is the InChIKey of 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
The InChIKey is MHKQZZDUDGKWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32.Zr/c1-5-15-31(16-6-1)33-25-27-38-39-28-26-34(32-17-7-2-8-18-32)30-41(39)42(40(38)29-33)43(37-23-13-14-24-37,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-23,25-30,42H,24H2;.
What are the key properties of 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium?
9-[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 11.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium is sourced from PubChem (CID 173284031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).