CID 87834028

C36H45ClF3N4OSSi — CID 87834028

IUPAC—
SMILESCc1cc(C(=S)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc(Cl)c(C(C)(C)C)c2O[Si](C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C36H45ClF3N4OSSi/c1-24-18-27(20-28(19-24)36(38,39)40)34(46)44-17-16-43(15-14-42-13-11-31-26(22-42)8-7-12-41-31)23-29(44)21-25-9-10-30(37)32(35(2,3)4)33(25)45-47(5)6/h7-10,12,18-20,29H,11,13-17,21-23H2,1-6H3/t29-/m1/s1
InChIKeyRMLCLQAXHOKMKY-GDLZYMKVSA-N
MW702.38 g/mol
LogP7.95
Rot. Bonds8

About CID 87834028

CID 87834028 (PubChem CID 87834028) has the molecular formula C36H45ClF3N4OSSi and a molecular weight of 702.38 g/mol.

Molecular Properties

Compound NameCID 87834028
PubChem CID87834028
Molecular FormulaC36H45ClF3N4OSSi
Molecular Weight702.38 g/mol
Exact Mass701.27
IUPAC Name—
SMILESCc1cc(C(=S)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc(Cl)c(C(C)(C)C)c2O[Si](C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C36H45ClF3N4OSSi/c1-24-18-27(20-28(19-24)36(38,39)40)34(46)44-17-16-43(15-14-42-13-11-31-26(22-42)8-7-12-41-31)23-29(44)21-25-9-10-30(37)32(35(2,3)4)33(25)45-47(5)6/h7-10,12,18-20,29H,11,13-17,21-23H2,1-6H3/t29-/m1/s1
InChIKeyRMLCLQAXHOKMKY-GDLZYMKVSA-N
XLogP7.95
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.38
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87834028?
The IUPAC name of CID 87834028 (CID 87834028) is not available.
What is the SMILES notation for CID 87834028?
The canonical SMILES for CID 87834028 is Cc1cc(C(=S)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc(Cl)c(C(C)(C)C)c2O[Si](C)C)cc(C(F)(F)F)c1.
What is the InChIKey of CID 87834028?
The InChIKey is RMLCLQAXHOKMKY-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H45ClF3N4OSSi/c1-24-18-27(20-28(19-24)36(38,39)40)34(46)44-17-16-43(15-14-42-13-11-31-26(22-42)8-7-12-41-31)23-29(44)21-25-9-10-30(37)32(35(2,3)4)33(25)45-47(5)6/h7-10,12,18-20,29H,11,13-17,21-23H2,1-6H3/t29-/m1/s1.
What are the key properties of CID 87834028?
CID 87834028 has a molecular weight of 702.38 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87834028 is sourced from PubChem (CID 87834028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).