1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride

C30H38Cl2HfSi — CID 18513078

IUPAC1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CCCC[Si]1(C2c3[c-]cccc3-c3ccccc32)CCC1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C20H23Si.C10H15.2ClH.Hf/c1-2-3-13-21(14-8-15-21)20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20;1-7-6-10(4,5)9(3)8(7)2;;;/h4-7,9-11,20H,2-3,8,13-15H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCIKBMHCTBDRWFO-UHFFFAOYSA-L
MW676.12 g/mol
LogP2.91
Rot. Bonds4

About 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride

1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride (PubChem CID 18513078) has the molecular formula C30H38Cl2HfSi and a molecular weight of 676.12 g/mol. Its IUPAC name is 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
PubChem CID18513078
Molecular FormulaC30H38Cl2HfSi
Molecular Weight676.12 g/mol
Exact Mass676.16
IUPAC Name1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CCCC[Si]1(C2c3[c-]cccc3-c3ccccc32)CCC1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C20H23Si.C10H15.2ClH.Hf/c1-2-3-13-21(14-8-15-21)20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20;1-7-6-10(4,5)9(3)8(7)2;;;/h4-7,9-11,20H,2-3,8,13-15H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCIKBMHCTBDRWFO-UHFFFAOYSA-L
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride (CID 18513078) is 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride is CC1=[C-]C(C)(C)C(C)=C1C.CCCC[Si]1(C2c3[c-]cccc3-c3ccccc32)CCC1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The InChIKey is CIKBMHCTBDRWFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H23Si.C10H15.2ClH.Hf/c1-2-3-13-21(14-8-15-21)20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20;1-7-6-10(4,5)9(3)8(7)2;;;/h4-7,9-11,20H,2-3,8,13-15H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride has a molecular weight of 676.12 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(1,9-dihydrofluoren-1-id-9-yl)siletane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 18513078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).