1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine

C21H41N3Si3 — CID 139052027

IUPAC1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2)[n+](C(C)(C)C)[si-]1N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C21H41N3Si3/c1-20(2,3)22-19(18-16-14-13-15-17-18)23(21(4,5)6)25(22)24(26(7,8)9)27(10,11)12/h13-17H,1-12H3
InChIKeyROMADPOKDKCGOT-UHFFFAOYSA-N
MW419.84 g/mol
LogP5.30
Rot. Bonds4

About 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine

1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine (PubChem CID 139052027) has the molecular formula C21H41N3Si3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine.

Molecular Properties

Compound Name1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine
PubChem CID139052027
Molecular FormulaC21H41N3Si3
Molecular Weight419.84 g/mol
Exact Mass419.26
IUPAC Name1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2)[n+](C(C)(C)C)[si-]1N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C21H41N3Si3/c1-20(2,3)22-19(18-16-14-13-15-17-18)23(21(4,5)6)25(22)24(26(7,8)9)27(10,11)12/h13-17H,1-12H3
InChIKeyROMADPOKDKCGOT-UHFFFAOYSA-N
XLogP5.30
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine?
The IUPAC name of 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine (CID 139052027) is 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine.
What is the SMILES notation for 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine?
The canonical SMILES for 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine is CC(C)(C)n1c(-c2ccccc2)[n+](C(C)(C)C)[si-]1N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine?
The InChIKey is ROMADPOKDKCGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3Si3/c1-20(2,3)22-19(18-16-14-13-15-17-18)23(21(4,5)6)25(22)24(26(7,8)9)27(10,11)12/h13-17H,1-12H3.
What are the key properties of 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine?
1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine has a molecular weight of 419.84 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4-phenyl-N,N-bis(trimethylsilyl)-3-aza-1-azonia-2-silanidacyclobut-4-en-2-amine is sourced from PubChem (CID 139052027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).