1,3,5,7-tetratert-butyl-s-indacene

C28H40 — CID 14545340

IUPAC1,3,5,7-tetratert-butyl-s-indacene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=c2cc3c(cc21)=C(C(C)(C)C)C=C3C(C)(C)C
InChIInChI=1S/C28H40/c1-25(2,3)21-15-22(26(4,5)6)18-14-20-19(13-17(18)21)23(27(7,8)9)16-24(20)28(10,11)12/h13-16H,1-12H3
InChIKeyXSHFMLKAINYIBV-UHFFFAOYSA-N
MW376.63 g/mol
LogP6.97
Rot. Bonds

About 1,3,5,7-tetratert-butyl-s-indacene

1,3,5,7-tetratert-butyl-s-indacene (PubChem CID 14545340) has the molecular formula C28H40 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1,3,5,7-tetratert-butyl-s-indacene.

Molecular Properties

Compound Name1,3,5,7-tetratert-butyl-s-indacene
PubChem CID14545340
Molecular FormulaC28H40
Molecular Weight376.63 g/mol
Exact Mass376.31
IUPAC Name1,3,5,7-tetratert-butyl-s-indacene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=c2cc3c(cc21)=C(C(C)(C)C)C=C3C(C)(C)C
InChIInChI=1S/C28H40/c1-25(2,3)21-15-22(26(4,5)6)18-14-20-19(13-17(18)21)23(27(7,8)9)16-24(20)28(10,11)12/h13-16H,1-12H3
InChIKeyXSHFMLKAINYIBV-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetratert-butyl-s-indacene?
The IUPAC name of 1,3,5,7-tetratert-butyl-s-indacene (CID 14545340) is 1,3,5,7-tetratert-butyl-s-indacene.
What is the SMILES notation for 1,3,5,7-tetratert-butyl-s-indacene?
The canonical SMILES for 1,3,5,7-tetratert-butyl-s-indacene is CC(C)(C)C1=CC(C(C)(C)C)=c2cc3c(cc21)=C(C(C)(C)C)C=C3C(C)(C)C.
What is the InChIKey of 1,3,5,7-tetratert-butyl-s-indacene?
The InChIKey is XSHFMLKAINYIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40/c1-25(2,3)21-15-22(26(4,5)6)18-14-20-19(13-17(18)21)23(27(7,8)9)16-24(20)28(10,11)12/h13-16H,1-12H3.
What are the key properties of 1,3,5,7-tetratert-butyl-s-indacene?
1,3,5,7-tetratert-butyl-s-indacene has a molecular weight of 376.63 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetratert-butyl-s-indacene is sourced from PubChem (CID 14545340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).