(4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine

C18H30N2 — CID 170928108

IUPAC(4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine
SMILESCC(C)(C)C1=NN=C(C(C)(C)C)C2CCCCC/C=C/12
InChIInChI=1S/C18H30N2/c1-17(2,3)15-13-11-9-7-8-10-12-14(13)16(20-19-15)18(4,5)6/h11,14H,7-10,12H2,1-6H3/b13-11+
InChIKeyVSDFJRJEHGCNAM-ACCUITESSA-N
MW274.45 g/mol
LogP5.40
Rot. Bonds

About (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine

(4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine (PubChem CID 170928108) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine.

Molecular Properties

Compound Name(4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine
PubChem CID170928108
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name(4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine
SMILESCC(C)(C)C1=NN=C(C(C)(C)C)C2CCCCC/C=C/12
InChIInChI=1S/C18H30N2/c1-17(2,3)15-13-11-9-7-8-10-12-14(13)16(20-19-15)18(4,5)6/h11,14H,7-10,12H2,1-6H3/b13-11+
InChIKeyVSDFJRJEHGCNAM-ACCUITESSA-N
XLogP5.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
The IUPAC name of (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine (CID 170928108) is (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine.
What is the SMILES notation for (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
The canonical SMILES for (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine is CC(C)(C)C1=NN=C(C(C)(C)C)C2CCCCC/C=C/12.
What is the InChIKey of (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
The InChIKey is VSDFJRJEHGCNAM-ACCUITESSA-N. The full InChI is InChI=1S/C18H30N2/c1-17(2,3)15-13-11-9-7-8-10-12-14(13)16(20-19-15)18(4,5)6/h11,14H,7-10,12H2,1-6H3/b13-11+.
What are the key properties of (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
(4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine has a molecular weight of 274.45 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine is sourced from PubChem (CID 170928108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).