CID 136748386

C30H47F3NOSi2 — CID 136748386

IUPAC—
SMILESC[Si](C[C@H]1/C(=C\C2CCCCC2)CN2CCCC[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C30H47F3NOSi2/c1-30(2,3)37(5,6)35-29-24(20-36(4)23-17-25(31)28(33)26(32)18-23)22(16-21-12-8-7-9-13-21)19-34-15-11-10-14-27(29)34/h16-18,21,24,27,29H,7-15,19-20H2,1-6H3/b22-16-/t24-,27+,29+/m0/s1
InChIKeyMJOXUOLLTALUNX-SVTVKNLSSA-N
MW550.88 g/mol
LogP7.82
Rot. Bonds6

About CID 136748386

CID 136748386 (PubChem CID 136748386) has the molecular formula C30H47F3NOSi2 and a molecular weight of 550.88 g/mol.

Molecular Properties

Compound NameCID 136748386
PubChem CID136748386
Molecular FormulaC30H47F3NOSi2
Molecular Weight550.88 g/mol
Exact Mass550.31
IUPAC Name—
SMILESC[Si](C[C@H]1/C(=C\C2CCCCC2)CN2CCCC[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C30H47F3NOSi2/c1-30(2,3)37(5,6)35-29-24(20-36(4)23-17-25(31)28(33)26(32)18-23)22(16-21-12-8-7-9-13-21)19-34-15-11-10-14-27(29)34/h16-18,21,24,27,29H,7-15,19-20H2,1-6H3/b22-16-/t24-,27+,29+/m0/s1
InChIKeyMJOXUOLLTALUNX-SVTVKNLSSA-N
XLogP7.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.88
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136748386?
The IUPAC name of CID 136748386 (CID 136748386) is not available.
What is the SMILES notation for CID 136748386?
The canonical SMILES for CID 136748386 is C[Si](C[C@H]1/C(=C\C2CCCCC2)CN2CCCC[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of CID 136748386?
The InChIKey is MJOXUOLLTALUNX-SVTVKNLSSA-N. The full InChI is InChI=1S/C30H47F3NOSi2/c1-30(2,3)37(5,6)35-29-24(20-36(4)23-17-25(31)28(33)26(32)18-23)22(16-21-12-8-7-9-13-21)19-34-15-11-10-14-27(29)34/h16-18,21,24,27,29H,7-15,19-20H2,1-6H3/b22-16-/t24-,27+,29+/m0/s1.
What are the key properties of CID 136748386?
CID 136748386 has a molecular weight of 550.88 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136748386 is sourced from PubChem (CID 136748386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).