CID 67997098

C28H51BO6Si3 — CID 67997098

IUPAC—
SMILESC[Si]OC(O[Si]C)C(C)(C)[C@H](C)[C@H](C)Oc1cc(O[Si](C)(C)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C28H51BO6Si3/c1-19(26(6,7)24(31-36-12)32-37-13)20(2)30-22-16-21(29-34-27(8,9)28(10,11)35-29)17-23(18-22)33-38(14,15)25(3,4)5/h16-20,24H,1-15H3/t19-,20+/m1/s1
InChIKeyIPNWEPUICSWCOE-UXHICEINSA-N
MW578.78 g/mol
LogP6.49
Rot. Bonds12

About CID 67997098

CID 67997098 (PubChem CID 67997098) has the molecular formula C28H51BO6Si3 and a molecular weight of 578.78 g/mol.

Molecular Properties

Compound NameCID 67997098
PubChem CID67997098
Molecular FormulaC28H51BO6Si3
Molecular Weight578.78 g/mol
Exact Mass578.31
IUPAC Name—
SMILESC[Si]OC(O[Si]C)C(C)(C)[C@H](C)[C@H](C)Oc1cc(O[Si](C)(C)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C28H51BO6Si3/c1-19(26(6,7)24(31-36-12)32-37-13)20(2)30-22-16-21(29-34-27(8,9)28(10,11)35-29)17-23(18-22)33-38(14,15)25(3,4)5/h16-20,24H,1-15H3/t19-,20+/m1/s1
InChIKeyIPNWEPUICSWCOE-UXHICEINSA-N
XLogP6.49
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 67997098 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 135742476
tert-butyl-[2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 163353944
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
tert-butyl-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 167730544
tert-butyl-[(1S)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]-dimethylsilane
CID 67429299
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90105259
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
[5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate
CID 90426060

Frequently Asked Questions

What is the IUPAC name of CID 67997098?
The IUPAC name of CID 67997098 (CID 67997098) is not available.
What is the SMILES notation for CID 67997098?
The canonical SMILES for CID 67997098 is C[Si]OC(O[Si]C)C(C)(C)[C@H](C)[C@H](C)Oc1cc(O[Si](C)(C)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of CID 67997098?
The InChIKey is IPNWEPUICSWCOE-UXHICEINSA-N. The full InChI is InChI=1S/C28H51BO6Si3/c1-19(26(6,7)24(31-36-12)32-37-13)20(2)30-22-16-21(29-34-27(8,9)28(10,11)35-29)17-23(18-22)33-38(14,15)25(3,4)5/h16-20,24H,1-15H3/t19-,20+/m1/s1.
What are the key properties of CID 67997098?
CID 67997098 has a molecular weight of 578.78 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67997098 is sourced from PubChem (CID 67997098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).