CID 173156446

C42H46Zr — CID 173156446

IUPAC—
SMILESCC(=[Zr+2])c1ccccc1.CC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1
InChIInChI=1S/C23H21.C11H17.C8H8.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;1-2-8-6-4-3-5-7-8;/h5-13H,1-4H3;7-9H,5H2,1-4H3;3-7H,1H3;/q2*-1;;+2
InChIKeyRFRYVHACCPULGV-UHFFFAOYSA-N
MW642.05 g/mol
LogP11.45
Rot. Bonds2

About CID 173156446

CID 173156446 (PubChem CID 173156446) has the molecular formula C42H46Zr and a molecular weight of 642.05 g/mol.

Molecular Properties

Compound NameCID 173156446
PubChem CID173156446
Molecular FormulaC42H46Zr
Molecular Weight642.05 g/mol
Exact Mass640.26
IUPAC Name—
SMILESCC(=[Zr+2])c1ccccc1.CC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1
InChIInChI=1S/C23H21.C11H17.C8H8.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;1-2-8-6-4-3-5-7-8;/h5-13H,1-4H3;7-9H,5H2,1-4H3;3-7H,1H3;/q2*-1;;+2
InChIKeyRFRYVHACCPULGV-UHFFFAOYSA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.05
LogP ≤ 511.45
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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Related Compounds

CID 87447960
CID 87447960
CID 87448479
CID 87448479
5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87215347
2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87070538
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87215858
2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215921
CID 87447459
CID 87447459
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
CID 87449287
CID 87447589
CID 87447589
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87215843
CID 87448801
CID 87448801
2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87787566

Frequently Asked Questions

What is the IUPAC name of CID 173156446?
The IUPAC name of CID 173156446 (CID 173156446) is not available.
What is the SMILES notation for CID 173156446?
The canonical SMILES for CID 173156446 is CC(=[Zr+2])c1ccccc1.CC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.
What is the InChIKey of CID 173156446?
The InChIKey is RFRYVHACCPULGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21.C11H17.C8H8.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;1-2-8-6-4-3-5-7-8;/h5-13H,1-4H3;7-9H,5H2,1-4H3;3-7H,1H3;/q2*-1;;+2.
What are the key properties of CID 173156446?
CID 173156446 has a molecular weight of 642.05 g/mol, XLogP of 11.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173156446 is sourced from PubChem (CID 173156446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).