1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine

C37H53N3 — CID 15892085

IUPAC1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine
SMILESCC(C)c1cccc(C(C)C)c1N=C(Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C37H53N3/c1-22(2)28-16-13-17-29(23(3)4)34(28)38-37(39-35-30(24(5)6)18-14-19-31(35)25(7)8)40-36-32(26(9)10)20-15-21-33(36)27(11)12/h13-27H,1-12H3,(H2,38,39,40)
InChIKeyJLOJDMUZPWYGLY-UHFFFAOYSA-N
MW539.85 g/mol
LogP11.64
Rot. Bonds9

About 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine

1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine (PubChem CID 15892085) has the molecular formula C37H53N3 and a molecular weight of 539.85 g/mol. Its IUPAC name is 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine.

Molecular Properties

Compound Name1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine
PubChem CID15892085
Molecular FormulaC37H53N3
Molecular Weight539.85 g/mol
Exact Mass539.42
IUPAC Name1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine
SMILESCC(C)c1cccc(C(C)C)c1N=C(Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C37H53N3/c1-22(2)28-16-13-17-29(23(3)4)34(28)38-37(39-35-30(24(5)6)18-14-19-31(35)25(7)8)40-36-32(26(9)10)20-15-21-33(36)27(11)12/h13-27H,1-12H3,(H2,38,39,40)
InChIKeyJLOJDMUZPWYGLY-UHFFFAOYSA-N
XLogP11.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine?
The IUPAC name of 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine (CID 15892085) is 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine.
What is the SMILES notation for 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine?
The canonical SMILES for 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine is CC(C)c1cccc(C(C)C)c1N=C(Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine?
The InChIKey is JLOJDMUZPWYGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3/c1-22(2)28-16-13-17-29(23(3)4)34(28)38-37(39-35-30(24(5)6)18-14-19-31(35)25(7)8)40-36-32(26(9)10)20-15-21-33(36)27(11)12/h13-27H,1-12H3,(H2,38,39,40).
What are the key properties of 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine?
1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine has a molecular weight of 539.85 g/mol, XLogP of 11.64, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[2,6-di(propan-2-yl)phenyl]guanidine is sourced from PubChem (CID 15892085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).