bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride

C53H46Cl2Hf — CID 87960958

IUPACbis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride
SMILESCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4]
InChIInChI=1S/2C25H19.C3H6.2ClH.Hf/c2*1-2-17-14-18-10-7-13-23(24(18)15-17)25-21-11-5-3-8-19(21)16-20-9-4-6-12-22(20)25;1-3-2;;;/h2*3-16H,2H2,1H3;1-3H2;2*1H;/q2*-1;-2;;;+4
InChIKeySRWVEWQFLPBCPA-UHFFFAOYSA-N
MW932.35 g/mol
LogP16.07
Rot. Bonds4

About bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride

bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride (PubChem CID 87960958) has the molecular formula C53H46Cl2Hf and a molecular weight of 932.35 g/mol. Its IUPAC name is bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride.

Molecular Properties

Compound Namebis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride
PubChem CID87960958
Molecular FormulaC53H46Cl2Hf
Molecular Weight932.35 g/mol
Exact Mass932.24
IUPAC Namebis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride
SMILESCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4]
InChIInChI=1S/2C25H19.C3H6.2ClH.Hf/c2*1-2-17-14-18-10-7-13-23(24(18)15-17)25-21-11-5-3-8-19(21)16-20-9-4-6-12-22(20)25;1-3-2;;;/h2*3-16H,2H2,1H3;1-3H2;2*1H;/q2*-1;-2;;;+4
InChIKeySRWVEWQFLPBCPA-UHFFFAOYSA-N
XLogP16.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.35
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride?
The IUPAC name of bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride (CID 87960958) is bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride.
What is the SMILES notation for bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride?
The canonical SMILES for bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride is CCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4].
What is the InChIKey of bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride?
The InChIKey is SRWVEWQFLPBCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19.C3H6.2ClH.Hf/c2*1-2-17-14-18-10-7-13-23(24(18)15-17)25-21-11-5-3-8-19(21)16-20-9-4-6-12-22(20)25;1-3-2;;;/h2*3-16H,2H2,1H3;1-3H2;2*1H;/q2*-1;-2;;;+4.
What are the key properties of bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride?
bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride has a molecular weight of 932.35 g/mol, XLogP of 16.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride is sourced from PubChem (CID 87960958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).