1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene

C28H42 — CID 18618139

IUPAC1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene
SMILESCC(C)(C)C1C=C(CCC2=CC(C(C)(C)C)C3=C2CCCC3)C2=C1CCCC2
InChIInChI=1S/C28H42/c1-27(2,3)25-17-19(21-11-7-9-13-23(21)25)15-16-20-18-26(28(4,5)6)24-14-10-8-12-22(20)24/h17-18,25-26H,7-16H2,1-6H3
InChIKeyWTXLNAHGDHFDBX-UHFFFAOYSA-N
MW378.64 g/mol
LogP8.71
Rot. Bonds3

About 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene

1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene (PubChem CID 18618139) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene
PubChem CID18618139
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Name1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene
SMILESCC(C)(C)C1C=C(CCC2=CC(C(C)(C)C)C3=C2CCCC3)C2=C1CCCC2
InChIInChI=1S/C28H42/c1-27(2,3)25-17-19(21-11-7-9-13-23(21)25)15-16-20-18-26(28(4,5)6)24-14-10-8-12-22(20)24/h17-18,25-26H,7-16H2,1-6H3
InChIKeyWTXLNAHGDHFDBX-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
The IUPAC name of 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene (CID 18618139) is 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene.
What is the SMILES notation for 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
The canonical SMILES for 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene is CC(C)(C)C1C=C(CCC2=CC(C(C)(C)C)C3=C2CCCC3)C2=C1CCCC2.
What is the InChIKey of 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
The InChIKey is WTXLNAHGDHFDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42/c1-27(2,3)25-17-19(21-11-7-9-13-23(21)25)15-16-20-18-26(28(4,5)6)24-14-10-8-12-22(20)24/h17-18,25-26H,7-16H2,1-6H3.
What are the key properties of 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene has a molecular weight of 378.64 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3-tert-butyl-4,5,6,7-tetrahydro-3H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene is sourced from PubChem (CID 18618139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).