CID 136748387

C30H47F3NOSi2 — CID 136748387

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+/m1/s1
InChIKeyMJOXUOLLTALUNX-MDEMWYNHSA-N
MW550.88 g/mol
LogP7.82
Rot. Bonds6

About CID 136748387

CID 136748387 (PubChem CID 136748387) has the molecular formula C30H47F3NOSi2 and a molecular weight of 550.88 g/mol.

Molecular Properties

Compound NameCID 136748387
PubChem CID136748387
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+/m1/s1
InChIKeyMJOXUOLLTALUNX-MDEMWYNHSA-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'}

Analyze CID 136748387 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 136748387?
The IUPAC name of CID 136748387 (CID 136748387) is not available.
What is the SMILES notation for CID 136748387?
The canonical SMILES for CID 136748387 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 136748387?
The InChIKey is MJOXUOLLTALUNX-MDEMWYNHSA-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+/m1/s1.
What are the key properties of CID 136748387?
CID 136748387 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 136748387 is sourced from PubChem (CID 136748387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).