8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene

C26H34Hf-2 — CID 175741017

IUPAC8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=[C-]Cc2ccc3c(c21)CCC3.Cc1c(C)c(C)[c-](C)c1C.[Hf]
InChIInChI=1S/C16H19.C10H15.Hf/c1-16(2,3)14-10-9-12-8-7-11-5-4-6-13(11)15(12)14;1-6-7(2)9(4)10(5)8(6)3;/h7-8H,4-6,9H2,1-3H3;1-5H3;/q2*-1;
InChIKeyLKMNCVDCMGXZPU-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.91
Rot. Bonds

About 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene

8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (PubChem CID 175741017) has the molecular formula C26H34Hf-2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
PubChem CID175741017
Molecular FormulaC26H34Hf-2
Molecular Weight525.05 g/mol
Exact Mass526.21
IUPAC Name8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=[C-]Cc2ccc3c(c21)CCC3.Cc1c(C)c(C)[c-](C)c1C.[Hf]
InChIInChI=1S/C16H19.C10H15.Hf/c1-16(2,3)14-10-9-12-8-7-11-5-4-6-13(11)15(12)14;1-6-7(2)9(4)10(5)8(6)3;/h7-8H,4-6,9H2,1-3H3;1-5H3;/q2*-1;
InChIKeyLKMNCVDCMGXZPU-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.91
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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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The IUPAC name of 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (CID 175741017) is 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene.
What is the SMILES notation for 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The canonical SMILES for 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene is CC(C)(C)C1=[C-]Cc2ccc3c(c21)CCC3.Cc1c(C)c(C)[c-](C)c1C.[Hf].
What is the InChIKey of 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The InChIKey is LKMNCVDCMGXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19.C10H15.Hf/c1-16(2,3)14-10-9-12-8-7-11-5-4-6-13(11)15(12)14;1-6-7(2)9(4)10(5)8(6)3;/h7-8H,4-6,9H2,1-3H3;1-5H3;/q2*-1;.
What are the key properties of 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene has a molecular weight of 525.05 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene is sourced from PubChem (CID 175741017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).