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

C29H32Hf-2 — CID 175741009

IUPAC8-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCc1c(C)c(C)[c-](C)c1C.[C-]1=C(Cc2ccccc2)c2c(ccc3c2CCC3)C1.[Hf]
InChIInChI=1S/C19H17.C10H15.Hf/c1-2-5-14(6-3-1)13-17-12-11-16-10-9-15-7-4-8-18(15)19(16)17;1-6-7(2)9(4)10(5)8(6)3;/h1-3,5-6,9-10H,4,7-8,11,13H2;1-5H3;/q2*-1;
InChIKeyVOPRPVWLOWRABV-UHFFFAOYSA-N
MW559.07 g/mol
LogP7.11
Rot. Bonds2

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

8-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (PubChem CID 175741009) has the molecular formula C29H32Hf-2 and a molecular weight of 559.07 g/mol. Its IUPAC name is 8-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name8-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
PubChem CID175741009
Molecular FormulaC29H32Hf-2
Molecular Weight559.07 g/mol
Exact Mass560.20
IUPAC Name8-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCc1c(C)c(C)[c-](C)c1C.[C-]1=C(Cc2ccccc2)c2c(ccc3c2CCC3)C1.[Hf]
InChIInChI=1S/C19H17.C10H15.Hf/c1-2-5-14(6-3-1)13-17-12-11-16-10-9-15-7-4-8-18(15)19(16)17;1-6-7(2)9(4)10(5)8(6)3;/h1-3,5-6,9-10H,4,7-8,11,13H2;1-5H3;/q2*-1;
InChIKeyVOPRPVWLOWRABV-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 57.11
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-benzyl-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-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (CID 175741009) is 8-benzyl-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-benzyl-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-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene is Cc1c(C)c(C)[c-](C)c1C.[C-]1=C(Cc2ccccc2)c2c(ccc3c2CCC3)C1.[Hf].
What is the InChIKey of 8-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The InChIKey is VOPRPVWLOWRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17.C10H15.Hf/c1-2-5-14(6-3-1)13-17-12-11-16-10-9-15-7-4-8-18(15)19(16)17;1-6-7(2)9(4)10(5)8(6)3;/h1-3,5-6,9-10H,4,7-8,11,13H2;1-5H3;/q2*-1;.
What are the key properties of 8-benzyl-2,3,6,7-tetrahydro-1H-as-indacen-7-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
8-benzyl-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 559.07 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-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 175741009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).