2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole

C33H49BrN4Si2 — CID 135007795

IUPAC2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)[Si]1(C2c3ccccc3-c3ccccc32)N(C(C)(C)C)C=CN1C(C)(C)C
InChIInChI=1S/C33H49BrN4Si2/c1-30(2,3)35-21-22-36(31(4,5)6)39(35,40(34)37(32(7,8)9)23-24-38(40)33(10,11)12)29-27-19-15-13-17-25(27)26-18-14-16-20-28(26)29/h13-24,29H,1-12H3
InChIKeySXWLYDBRBHDOEX-UHFFFAOYSA-N
MW637.86 g/mol
LogP8.56
Rot. Bonds2

About 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole

2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole (PubChem CID 135007795) has the molecular formula C33H49BrN4Si2 and a molecular weight of 637.86 g/mol. Its IUPAC name is 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole.

Molecular Properties

Compound Name2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
PubChem CID135007795
Molecular FormulaC33H49BrN4Si2
Molecular Weight637.86 g/mol
Exact Mass636.27
IUPAC Name2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)[Si]1(C2c3ccccc3-c3ccccc32)N(C(C)(C)C)C=CN1C(C)(C)C
InChIInChI=1S/C33H49BrN4Si2/c1-30(2,3)35-21-22-36(31(4,5)6)39(35,40(34)37(32(7,8)9)23-24-38(40)33(10,11)12)29-27-19-15-13-17-25(27)26-18-14-16-20-28(26)29/h13-24,29H,1-12H3
InChIKeySXWLYDBRBHDOEX-UHFFFAOYSA-N
XLogP8.56
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
The IUPAC name of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole (CID 135007795) is 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole.
What is the SMILES notation for 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
The canonical SMILES for 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole is CC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)[Si]1(C2c3ccccc3-c3ccccc32)N(C(C)(C)C)C=CN1C(C)(C)C.
What is the InChIKey of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
The InChIKey is SXWLYDBRBHDOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49BrN4Si2/c1-30(2,3)35-21-22-36(31(4,5)6)39(35,40(34)37(32(7,8)9)23-24-38(40)33(10,11)12)29-27-19-15-13-17-25(27)26-18-14-16-20-28(26)29/h13-24,29H,1-12H3.
What are the key properties of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole has a molecular weight of 637.86 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(9H-fluoren-9-yl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole is sourced from PubChem (CID 135007795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).