CID 87455580

C32H21O2Si3 — CID 87455580

IUPAC—
SMILESO[Si]1CC(c2c3ccccc3cc3cc4c(ccc5cc6cc7ccccc7cc6cc54)cc23)O[Si][Si]1
InChIInChI=1S/C32H21O2Si3/c33-37-18-31(34-35-36-37)32-27-8-4-3-7-21(27)14-26-17-29-23(15-30(26)32)10-9-22-13-24-11-19-5-1-2-6-20(19)12-25(24)16-28(22)29/h1-17,31,33H,18H2
InChIKeySEEUKFRBXCBEFM-UHFFFAOYSA-N
MW521.78 g/mol
LogP7.40
Rot. Bonds1

About CID 87455580

CID 87455580 (PubChem CID 87455580) has the molecular formula C32H21O2Si3 and a molecular weight of 521.78 g/mol.

Molecular Properties

Compound NameCID 87455580
PubChem CID87455580
Molecular FormulaC32H21O2Si3
Molecular Weight521.78 g/mol
Exact Mass521.08
IUPAC Name—
SMILESO[Si]1CC(c2c3ccccc3cc3cc4c(ccc5cc6cc7ccccc7cc6cc54)cc23)O[Si][Si]1
InChIInChI=1S/C32H21O2Si3/c33-37-18-31(34-35-36-37)32-27-8-4-3-7-21(27)14-26-17-29-23(15-30(26)32)10-9-22-13-24-11-19-5-1-2-6-20(19)12-25(24)16-28(22)29/h1-17,31,33H,18H2
InChIKeySEEUKFRBXCBEFM-UHFFFAOYSA-N
XLogP7.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87455580?
The IUPAC name of CID 87455580 (CID 87455580) is not available.
What is the SMILES notation for CID 87455580?
The canonical SMILES for CID 87455580 is O[Si]1CC(c2c3ccccc3cc3cc4c(ccc5cc6cc7ccccc7cc6cc54)cc23)O[Si][Si]1.
What is the InChIKey of CID 87455580?
The InChIKey is SEEUKFRBXCBEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21O2Si3/c33-37-18-31(34-35-36-37)32-27-8-4-3-7-21(27)14-26-17-29-23(15-30(26)32)10-9-22-13-24-11-19-5-1-2-6-20(19)12-25(24)16-28(22)29/h1-17,31,33H,18H2.
What are the key properties of CID 87455580?
CID 87455580 has a molecular weight of 521.78 g/mol, XLogP of 7.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87455580 is sourced from PubChem (CID 87455580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).