10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride

C35H37ClN2O — CID 160680008

IUPAC10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride
SMILESCC1(C)C2=C(Cc3ccccc32)c2ccccc21.CC1(C)CC(=O)c2ccccc21.Cl.NNc1ccccc1
InChIInChI=1S/C18H16.C11H12O.C6H8N2.ClH/c1-18(2)16-10-6-5-9-14(16)15-11-12-7-3-4-8-13(12)17(15)18;1-11(2)7-10(12)8-5-3-4-6-9(8)11;7-8-6-4-2-1-3-5-6;/h3-10H,11H2,1-2H3;3-6H,7H2,1-2H3;1-5,8H,7H2;1H
InChIKeyIFEBLNUPJGXEPV-UHFFFAOYSA-N
MW537.15 g/mol
LogP8.39
Rot. Bonds1

About 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride

10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride (PubChem CID 160680008) has the molecular formula C35H37ClN2O and a molecular weight of 537.15 g/mol. Its IUPAC name is 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride.

Molecular Properties

Compound Name10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride
PubChem CID160680008
Molecular FormulaC35H37ClN2O
Molecular Weight537.15 g/mol
Exact Mass536.26
IUPAC Name10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride
SMILESCC1(C)C2=C(Cc3ccccc32)c2ccccc21.CC1(C)CC(=O)c2ccccc21.Cl.NNc1ccccc1
InChIInChI=1S/C18H16.C11H12O.C6H8N2.ClH/c1-18(2)16-10-6-5-9-14(16)15-11-12-7-3-4-8-13(12)17(15)18;1-11(2)7-10(12)8-5-3-4-6-9(8)11;7-8-6-4-2-1-3-5-6;/h3-10H,11H2,1-2H3;3-6H,7H2,1-2H3;1-5,8H,7H2;1H
InChIKeyIFEBLNUPJGXEPV-UHFFFAOYSA-N
XLogP8.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.15
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride?
The IUPAC name of 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride (CID 160680008) is 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride.
What is the SMILES notation for 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride?
The canonical SMILES for 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride is CC1(C)C2=C(Cc3ccccc32)c2ccccc21.CC1(C)CC(=O)c2ccccc21.Cl.NNc1ccccc1.
What is the InChIKey of 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride?
The InChIKey is IFEBLNUPJGXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C11H12O.C6H8N2.ClH/c1-18(2)16-10-6-5-9-14(16)15-11-12-7-3-4-8-13(12)17(15)18;1-11(2)7-10(12)8-5-3-4-6-9(8)11;7-8-6-4-2-1-3-5-6;/h3-10H,11H2,1-2H3;3-6H,7H2,1-2H3;1-5,8H,7H2;1H.
What are the key properties of 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride?
10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride has a molecular weight of 537.15 g/mol, XLogP of 8.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride is sourced from PubChem (CID 160680008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).