1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane

C32H50N2 — CID 166592297

IUPAC1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane
SMILESCC(C)(C)c1cc(N2CCCN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H50N2/c1-29(2,3)23-16-24(30(4,5)6)19-27(18-23)33-14-13-15-34(22-33)28-20-25(31(7,8)9)17-26(21-28)32(10,11)12/h16-21H,13-15,22H2,1-12H3
InChIKeyPSQCBULVVTXLLU-UHFFFAOYSA-N
MW462.77 g/mol
LogP8.55
Rot. Bonds2

About 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane

1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane (PubChem CID 166592297) has the molecular formula C32H50N2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane.

Molecular Properties

Compound Name1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane
PubChem CID166592297
Molecular FormulaC32H50N2
Molecular Weight462.77 g/mol
Exact Mass462.40
IUPAC Name1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane
SMILESCC(C)(C)c1cc(N2CCCN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H50N2/c1-29(2,3)23-16-24(30(4,5)6)19-27(18-23)33-14-13-15-34(22-33)28-20-25(31(7,8)9)17-26(21-28)32(10,11)12/h16-21H,13-15,22H2,1-12H3
InChIKeyPSQCBULVVTXLLU-UHFFFAOYSA-N
XLogP8.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane?
The IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane (CID 166592297) is 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane.
What is the SMILES notation for 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane?
The canonical SMILES for 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane is CC(C)(C)c1cc(N2CCCN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane?
The InChIKey is PSQCBULVVTXLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2/c1-29(2,3)23-16-24(30(4,5)6)19-27(18-23)33-14-13-15-34(22-33)28-20-25(31(7,8)9)17-26(21-28)32(10,11)12/h16-21H,13-15,22H2,1-12H3.
What are the key properties of 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane?
1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane has a molecular weight of 462.77 g/mol, XLogP of 8.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-ditert-butylphenyl)-1,3-diazinane is sourced from PubChem (CID 166592297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).