CID 136861252

C36H46BrSi2 — CID 136861252

IUPAC—
SMILESCCC1(CC)CC(C)(C)c2c1cc1c(c2[Si](Br)[Si]c2ccccc2)C(C)(C)C(c2ccccc2)C1(CC)CC
InChIInChI=1S/C36H46BrSi2/c1-9-35(10-2)24-33(5,6)29-27(35)23-28-30(31(29)39(37)38-26-21-17-14-18-22-26)34(7,8)32(36(28,11-3)12-4)25-19-15-13-16-20-25/h13-23,32H,9-12,24H2,1-8H3
InChIKeyZOXOQCKNAOXTNK-UHFFFAOYSA-N
MW614.84 g/mol
LogP8.68
Rot. Bonds8

About CID 136861252

CID 136861252 (PubChem CID 136861252) has the molecular formula C36H46BrSi2 and a molecular weight of 614.84 g/mol.

Molecular Properties

Compound NameCID 136861252
PubChem CID136861252
Molecular FormulaC36H46BrSi2
Molecular Weight614.84 g/mol
Exact Mass613.23
IUPAC Name—
SMILESCCC1(CC)CC(C)(C)c2c1cc1c(c2[Si](Br)[Si]c2ccccc2)C(C)(C)C(c2ccccc2)C1(CC)CC
InChIInChI=1S/C36H46BrSi2/c1-9-35(10-2)24-33(5,6)29-27(35)23-28-30(31(29)39(37)38-26-21-17-14-18-22-26)34(7,8)32(36(28,11-3)12-4)25-19-15-13-16-20-25/h13-23,32H,9-12,24H2,1-8H3
InChIKeyZOXOQCKNAOXTNK-UHFFFAOYSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 136861252?
The IUPAC name of CID 136861252 (CID 136861252) is not available.
What is the SMILES notation for CID 136861252?
The canonical SMILES for CID 136861252 is CCC1(CC)CC(C)(C)c2c1cc1c(c2[Si](Br)[Si]c2ccccc2)C(C)(C)C(c2ccccc2)C1(CC)CC.
What is the InChIKey of CID 136861252?
The InChIKey is ZOXOQCKNAOXTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46BrSi2/c1-9-35(10-2)24-33(5,6)29-27(35)23-28-30(31(29)39(37)38-26-21-17-14-18-22-26)34(7,8)32(36(28,11-3)12-4)25-19-15-13-16-20-25/h13-23,32H,9-12,24H2,1-8H3.
What are the key properties of CID 136861252?
CID 136861252 has a molecular weight of 614.84 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136861252 is sourced from PubChem (CID 136861252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).