3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene

C22H30 — CID 23405147

IUPAC3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene
SMILESCC(C)(C)c1cc2c(c3ccccc13)CC(C(C)(C)C)CC2
InChIInChI=1S/C22H30/c1-21(2,3)16-12-11-15-13-20(22(4,5)6)18-10-8-7-9-17(18)19(15)14-16/h7-10,13,16H,11-12,14H2,1-6H3
InChIKeyAMYKEZYBUBOWJP-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.29
Rot. Bonds

About 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene

3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene (PubChem CID 23405147) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene
PubChem CID23405147
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene
SMILESCC(C)(C)c1cc2c(c3ccccc13)CC(C(C)(C)C)CC2
InChIInChI=1S/C22H30/c1-21(2,3)16-12-11-15-13-20(22(4,5)6)18-10-8-7-9-17(18)19(15)14-16/h7-10,13,16H,11-12,14H2,1-6H3
InChIKeyAMYKEZYBUBOWJP-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene (CID 23405147) is 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene is CC(C)(C)c1cc2c(c3ccccc13)CC(C(C)(C)C)CC2.
What is the InChIKey of 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is AMYKEZYBUBOWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-21(2,3)16-12-11-15-13-20(22(4,5)6)18-10-8-7-9-17(18)19(15)14-16/h7-10,13,16H,11-12,14H2,1-6H3.
What are the key properties of 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene?
3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 294.48 g/mol, XLogP of 6.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-ditert-butyl-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 23405147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).