1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole

C26H45IN4Si2 — CID 135008832

IUPAC1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(I)[Si]1(c2ccccc2)N(C(C)(C)C)C=CN1C(C)(C)C
InChIInChI=1S/C26H45IN4Si2/c1-23(2,3)28-18-19-29(24(4,5)6)32(28,22-16-14-13-15-17-22)33(27)30(25(7,8)9)20-21-31(33)26(10,11)12/h13-21H,1-12H3
InChIKeyWIBOWUSGRVEGNS-UHFFFAOYSA-N
MW596.75 g/mol
LogP6.16
Rot. Bonds2

About 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole

1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole (PubChem CID 135008832) has the molecular formula C26H45IN4Si2 and a molecular weight of 596.75 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole.

Molecular Properties

Compound Name1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole
PubChem CID135008832
Molecular FormulaC26H45IN4Si2
Molecular Weight596.75 g/mol
Exact Mass596.22
IUPAC Name1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(I)[Si]1(c2ccccc2)N(C(C)(C)C)C=CN1C(C)(C)C
InChIInChI=1S/C26H45IN4Si2/c1-23(2,3)28-18-19-29(24(4,5)6)32(28,22-16-14-13-15-17-22)33(27)30(25(7,8)9)20-21-31(33)26(10,11)12/h13-21H,1-12H3
InChIKeyWIBOWUSGRVEGNS-UHFFFAOYSA-N
XLogP6.16
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole?
The IUPAC name of 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole (CID 135008832) is 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole.
What is the SMILES notation for 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole?
The canonical SMILES for 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole is CC(C)(C)N1C=CN(C(C)(C)C)[Si]1(I)[Si]1(c2ccccc2)N(C(C)(C)C)C=CN1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole?
The InChIKey is WIBOWUSGRVEGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45IN4Si2/c1-23(2,3)28-18-19-29(24(4,5)6)32(28,22-16-14-13-15-17-22)33(27)30(25(7,8)9)20-21-31(33)26(10,11)12/h13-21H,1-12H3.
What are the key properties of 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole?
1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole has a molecular weight of 596.75 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-(1,3-ditert-butyl-2-iodo-1,3,2-diazasilol-2-yl)-2-phenyl-1,3,2-diazasilole is sourced from PubChem (CID 135008832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).