3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole

C20H31N — CID 155154757

IUPAC3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole
SMILESCC(C)(C)C1=CC2C(C=C1)NC1C=CC(C(C)(C)C)CC12
InChIInChI=1S/C20H31N/c1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h7-11,14-18,21H,12H2,1-6H3
InChIKeyVVUSWNNVWHUHGO-UHFFFAOYSA-N
MW285.48 g/mol
LogP4.72
Rot. Bonds

About 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole

3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole (PubChem CID 155154757) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole
PubChem CID155154757
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole
SMILESCC(C)(C)C1=CC2C(C=C1)NC1C=CC(C(C)(C)C)CC12
InChIInChI=1S/C20H31N/c1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h7-11,14-18,21H,12H2,1-6H3
InChIKeyVVUSWNNVWHUHGO-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole?
The IUPAC name of 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole (CID 155154757) is 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole is CC(C)(C)C1=CC2C(C=C1)NC1C=CC(C(C)(C)C)CC12.
What is the InChIKey of 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole?
The InChIKey is VVUSWNNVWHUHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h7-11,14-18,21H,12H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole?
3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole has a molecular weight of 285.48 g/mol, XLogP of 4.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-4,4a,4b,8a,9,9a-hexahydro-3H-carbazole is sourced from PubChem (CID 155154757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).