CID 162234380

C38H52Br2N2O3Si2 — CID 162234380

IUPAC—
SMILESCC(C)(C)[Si]OC(C)(C)c1c(N)cccc1Br.Cc1cc(C2(C)CC2)ccc1C(=O)Nc1cccc(Br)c1C(C)(C)O[Si]C(C)(C)C
InChIInChI=1S/C25H32BrNO2Si.C13H20BrNOSi/c1-16-15-17(25(7)13-14-25)11-12-18(16)22(28)27-20-10-8-9-19(26)21(20)24(5,6)29-30-23(2,3)4;1-12(2,3)17-16-13(4,5)11-9(14)7-6-8-10(11)15/h8-12,15H,13-14H2,1-7H3,(H,27,28);6-8H,15H2,1-5H3
InChIKeyFGTMTDSXUFHFTN-UHFFFAOYSA-N
MW800.82 g/mol
LogP11.27
Rot. Bonds9

About CID 162234380

CID 162234380 (PubChem CID 162234380) has the molecular formula C38H52Br2N2O3Si2 and a molecular weight of 800.82 g/mol.

Molecular Properties

Compound NameCID 162234380
PubChem CID162234380
Molecular FormulaC38H52Br2N2O3Si2
Molecular Weight800.82 g/mol
Exact Mass798.19
IUPAC Name—
SMILESCC(C)(C)[Si]OC(C)(C)c1c(N)cccc1Br.Cc1cc(C2(C)CC2)ccc1C(=O)Nc1cccc(Br)c1C(C)(C)O[Si]C(C)(C)C
InChIInChI=1S/C25H32BrNO2Si.C13H20BrNOSi/c1-16-15-17(25(7)13-14-25)11-12-18(16)22(28)27-20-10-8-9-19(26)21(20)24(5,6)29-30-23(2,3)4;1-12(2,3)17-16-13(4,5)11-9(14)7-6-8-10(11)15/h8-12,15H,13-14H2,1-7H3,(H,27,28);6-8H,15H2,1-5H3
InChIKeyFGTMTDSXUFHFTN-UHFFFAOYSA-N
XLogP11.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.82
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162234380?
The IUPAC name of CID 162234380 (CID 162234380) is not available.
What is the SMILES notation for CID 162234380?
The canonical SMILES for CID 162234380 is CC(C)(C)[Si]OC(C)(C)c1c(N)cccc1Br.Cc1cc(C2(C)CC2)ccc1C(=O)Nc1cccc(Br)c1C(C)(C)O[Si]C(C)(C)C.
What is the InChIKey of CID 162234380?
The InChIKey is FGTMTDSXUFHFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO2Si.C13H20BrNOSi/c1-16-15-17(25(7)13-14-25)11-12-18(16)22(28)27-20-10-8-9-19(26)21(20)24(5,6)29-30-23(2,3)4;1-12(2,3)17-16-13(4,5)11-9(14)7-6-8-10(11)15/h8-12,15H,13-14H2,1-7H3,(H,27,28);6-8H,15H2,1-5H3.
What are the key properties of CID 162234380?
CID 162234380 has a molecular weight of 800.82 g/mol, XLogP of 11.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162234380 is sourced from PubChem (CID 162234380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).