2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)

C42H78HfSi2 — CID 162287671

IUPAC2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)
SMILESCC1=CC2CC3C=C(C(C)(C)C)C=CC3C2C=C1.[CH2-]C(CC[Si](CC)(CC)CC)(C[Si](C)(CC)CC)C1CCCC1.[CH3-].[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C21H45Si2.C18H24.3CH3.Hf/c1-8-22(7,9-2)19-21(6,20-15-13-14-16-20)17-18-23(10-3,11-4)12-5;1-12-5-7-16-13(9-12)10-14-11-15(18(2,3)4)6-8-17(14)16;;;;/h20H,6,8-19H2,1-5,7H3;5-9,11,13-14,16-17H,10H2,1-4H3;3*1H3;/q-1;;3*-1;+4
InChIKeyXCTVLUSZQJUWNV-UHFFFAOYSA-N
MW817.75 g/mol
LogP14.28
Rot. Bonds11

About 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)

2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+) (PubChem CID 162287671) has the molecular formula C42H78HfSi2 and a molecular weight of 817.75 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+).

Molecular Properties

Compound Name2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)
PubChem CID162287671
Molecular FormulaC42H78HfSi2
Molecular Weight817.75 g/mol
Exact Mass818.51
IUPAC Name2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)
SMILESCC1=CC2CC3C=C(C(C)(C)C)C=CC3C2C=C1.[CH2-]C(CC[Si](CC)(CC)CC)(C[Si](C)(CC)CC)C1CCCC1.[CH3-].[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C21H45Si2.C18H24.3CH3.Hf/c1-8-22(7,9-2)19-21(6,20-15-13-14-16-20)17-18-23(10-3,11-4)12-5;1-12-5-7-16-13(9-12)10-14-11-15(18(2,3)4)6-8-17(14)16;;;;/h20H,6,8-19H2,1-5,7H3;5-9,11,13-14,16-17H,10H2,1-4H3;3*1H3;/q-1;;3*-1;+4
InChIKeyXCTVLUSZQJUWNV-UHFFFAOYSA-N
XLogP14.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.75
LogP ≤ 514.28
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 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)?
The IUPAC name of 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+) (CID 162287671) is 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+).
What is the SMILES notation for 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)?
The canonical SMILES for 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+) is CC1=CC2CC3C=C(C(C)(C)C)C=CC3C2C=C1.[CH2-]C(CC[Si](CC)(CC)CC)(C[Si](C)(CC)CC)C1CCCC1.[CH3-].[CH3-].[CH3-].[Hf+4].
What is the InChIKey of 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)?
The InChIKey is XCTVLUSZQJUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45Si2.C18H24.3CH3.Hf/c1-8-22(7,9-2)19-21(6,20-15-13-14-16-20)17-18-23(10-3,11-4)12-5;1-12-5-7-16-13(9-12)10-14-11-15(18(2,3)4)6-8-17(14)16;;;;/h20H,6,8-19H2,1-5,7H3;5-9,11,13-14,16-17H,10H2,1-4H3;3*1H3;/q-1;;3*-1;+4.
What are the key properties of 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+)?
2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+) has a molecular weight of 817.75 g/mol, XLogP of 14.28, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;[3-cyclopentyl-4-[diethyl(methyl)silyl]-3-methanidylbutyl]-triethylsilane;hafnium(4+) is sourced from PubChem (CID 162287671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).