tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane

C35H50N4O4Si — CID 165127295

About tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane

tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane (PubChem CID 165127295) has the molecular formula C35H50N4O4Si and a molecular weight of 618.90 g/mol. Its IUPAC name is tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane
• PubChem CID: 165127295
• Molecular Formula: C35H50N4O4Si
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.36
• IUPAC Name: tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)c(-c1cnn(CCCCOCCCOCc3ccccc3)c1)nn2C1CCCCO1
• InChI: InChI=1S/C35H50N4O4Si/c1-35(2,3)44(4,5)43-30-17-18-32-31(24-30)34(37-39(32)33-16-9-11-23-42-33)29-25-36-38(26-29)19-10-12-20-40-21-13-22-41-27-28-14-7-6-8-15-28/h6-8,14-15,17-18,24-26,33H,9-13,16,19-23,27H2,1-5H3
• InChIKey: VSMMRARTFMERTP-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 72.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane?

The IUPAC name of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane (CID 165127295) is tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane.

What is the SMILES notation for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane?

The canonical SMILES for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)c(-c1cnn(CCCCOCCCOCc3ccccc3)c1)nn2C1CCCCO1.

What is the InChIKey of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane?

The InChIKey is VSMMRARTFMERTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O4Si/c1-35(2,3)44(4,5)43-30-17-18-32-31(24-30)34(37-39(32)33-16-9-11-23-42-33)29-25-36-38(26-29)19-10-12-20-40-21-13-22-41-27-28-14-7-6-8-15-28/h6-8,14-15,17-18,24-26,33H,9-13,16,19-23,27H2,1-5H3.

What are the key properties of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane?

tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane has a molecular weight of 618.90 g/mol, XLogP of 8.39, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane is sourced from PubChem (CID 165127295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).