7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene

C51H68O — CID 161421133

IUPAC7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene
SMILESCC1=Cc2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C1.COC1c2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CC1C
InChIInChI=1S/C26H36O.C25H32/c1-16-10-21(22-12-17(2)24(27-9)23(22)11-16)18-13-19(25(3,4)5)15-20(14-18)26(6,7)8;1-16-9-18-10-17(2)12-23(22(18)11-16)19-13-20(24(3,4)5)15-21(14-19)25(6,7)8/h10-11,13-15,17,24H,12H2,1-9H3;9-10,12-15H,11H2,1-8H3
InChIKeyVWTCWXWSHQMLSQ-UHFFFAOYSA-N
MW697.10 g/mol
LogP14.35
Rot. Bonds3

About 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene

7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene (PubChem CID 161421133) has the molecular formula C51H68O and a molecular weight of 697.10 g/mol. Its IUPAC name is 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene
PubChem CID161421133
Molecular FormulaC51H68O
Molecular Weight697.10 g/mol
Exact Mass696.53
IUPAC Name7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene
SMILESCC1=Cc2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C1.COC1c2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CC1C
InChIInChI=1S/C26H36O.C25H32/c1-16-10-21(22-12-17(2)24(27-9)23(22)11-16)18-13-19(25(3,4)5)15-20(14-18)26(6,7)8;1-16-9-18-10-17(2)12-23(22(18)11-16)19-13-20(24(3,4)5)15-21(14-19)25(6,7)8/h10-11,13-15,17,24H,12H2,1-9H3;9-10,12-15H,11H2,1-8H3
InChIKeyVWTCWXWSHQMLSQ-UHFFFAOYSA-N
XLogP14.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene?
The IUPAC name of 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene (CID 161421133) is 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene?
The canonical SMILES for 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene is CC1=Cc2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C1.COC1c2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CC1C.
What is the InChIKey of 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene?
The InChIKey is VWTCWXWSHQMLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O.C25H32/c1-16-10-21(22-12-17(2)24(27-9)23(22)11-16)18-13-19(25(3,4)5)15-20(14-18)26(6,7)8;1-16-9-18-10-17(2)12-23(22(18)11-16)19-13-20(24(3,4)5)15-21(14-19)25(6,7)8/h10-11,13-15,17,24H,12H2,1-9H3;9-10,12-15H,11H2,1-8H3.
What are the key properties of 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene?
7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene has a molecular weight of 697.10 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-ditert-butylphenyl)-2,5-dimethyl-1H-indene;4-(3,5-ditert-butylphenyl)-1-methoxy-2,6-dimethyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 161421133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).