carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene

C36H56Hf — CID 162282412

IUPACcarbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
SMILESCC(CC1CCC2c3ccccc3C=CC12)c1ccccc1.CC1C(C)C(C)C(C)C1C.[CH3-].[CH3-].[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C22H24.C10H20.4CH3.Hf/c1-16(17-7-3-2-4-8-17)15-19-12-14-22-20-10-6-5-9-18(20)11-13-21(19)22;1-6-7(2)9(4)10(5)8(6)3;;;;;/h2-11,13,16,19,21-22H,12,14-15H2,1H3;6-10H,1-5H3;4*1H3;/q;;4*-1;+4
InChIKeyYDJBCRBZUWUHCV-UHFFFAOYSA-N
MW667.33 g/mol
LogP11.00
Rot. Bonds3

About carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene

carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene (PubChem CID 162282412) has the molecular formula C36H56Hf and a molecular weight of 667.33 g/mol. Its IUPAC name is carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Namecarbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
PubChem CID162282412
Molecular FormulaC36H56Hf
Molecular Weight667.33 g/mol
Exact Mass668.38
IUPAC Namecarbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
SMILESCC(CC1CCC2c3ccccc3C=CC12)c1ccccc1.CC1C(C)C(C)C(C)C1C.[CH3-].[CH3-].[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C22H24.C10H20.4CH3.Hf/c1-16(17-7-3-2-4-8-17)15-19-12-14-22-20-10-6-5-9-18(20)11-13-21(19)22;1-6-7(2)9(4)10(5)8(6)3;;;;;/h2-11,13,16,19,21-22H,12,14-15H2,1H3;6-10H,1-5H3;4*1H3;/q;;4*-1;+4
InChIKeyYDJBCRBZUWUHCV-UHFFFAOYSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.33
LogP ≤ 511.00
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 carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene (CID 162282412) is carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene is CC(CC1CCC2c3ccccc3C=CC12)c1ccccc1.CC1C(C)C(C)C(C)C1C.[CH3-].[CH3-].[CH3-].[CH3-].[Hf+4].
What is the InChIKey of carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is YDJBCRBZUWUHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24.C10H20.4CH3.Hf/c1-16(17-7-3-2-4-8-17)15-19-12-14-22-20-10-6-5-9-18(20)11-13-21(19)22;1-6-7(2)9(4)10(5)8(6)3;;;;;/h2-11,13,16,19,21-22H,12,14-15H2,1H3;6-10H,1-5H3;4*1H3;/q;;4*-1;+4.
What are the key properties of carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 667.33 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;hafnium(4+);1,2,3,4,5-pentamethylcyclopentane;3-(2-phenylpropyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 162282412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).