CID 174068643

C48H39N3OSi3 — CID 174068643

IUPAC—
SMILESCC[Si]C1([Si]CC)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C48H39N3OSi3/c1-3-53-48(54-4-2)38-25-11-16-31-44(38)52-46-39(48)26-18-32-45(46)55(35-20-7-5-8-21-35,36-22-9-6-10-23-36)37-24-17-19-34(33-37)50-42-29-14-15-30-43(42)51-41-28-13-12-27-40(41)49-47(50)51/h5-33H,3-4H2,1-2H3
InChIKeySJYJZFVHRBEAMW-UHFFFAOYSA-N
MW758.12 g/mol
LogP8.40
Rot. Bonds9

About CID 174068643

CID 174068643 (PubChem CID 174068643) has the molecular formula C48H39N3OSi3 and a molecular weight of 758.12 g/mol.

Molecular Properties

Compound NameCID 174068643
PubChem CID174068643
Molecular FormulaC48H39N3OSi3
Molecular Weight758.12 g/mol
Exact Mass757.24
IUPAC Name—
SMILESCC[Si]C1([Si]CC)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C48H39N3OSi3/c1-3-53-48(54-4-2)38-25-11-16-31-44(38)52-46-39(48)26-18-32-45(46)55(35-20-7-5-8-21-35,36-22-9-6-10-23-36)37-24-17-19-34(33-37)50-42-29-14-15-30-43(42)51-41-28-13-12-27-40(41)49-47(50)51/h5-33H,3-4H2,1-2H3
InChIKeySJYJZFVHRBEAMW-UHFFFAOYSA-N
XLogP8.40
TPSA31.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.12
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174068643?
The IUPAC name of CID 174068643 (CID 174068643) is not available.
What is the SMILES notation for CID 174068643?
The canonical SMILES for CID 174068643 is CC[Si]C1([Si]CC)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.
What is the InChIKey of CID 174068643?
The InChIKey is SJYJZFVHRBEAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N3OSi3/c1-3-53-48(54-4-2)38-25-11-16-31-44(38)52-46-39(48)26-18-32-45(46)55(35-20-7-5-8-21-35,36-22-9-6-10-23-36)37-24-17-19-34(33-37)50-42-29-14-15-30-43(42)51-41-28-13-12-27-40(41)49-47(50)51/h5-33H,3-4H2,1-2H3.
What are the key properties of CID 174068643?
CID 174068643 has a molecular weight of 758.12 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174068643 is sourced from PubChem (CID 174068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).