CID 66627003

C27H39NO5Si3 — CID 66627003

IUPAC—
SMILESC[Si]OC(O[Si]C)C(C)(C)c1ccc(-c2ccc3c(c2)CCC3O[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C27H39NO5Si3/c1-26(2,3)36(8,9)33-24-15-11-19-16-18(10-13-22(19)24)21-14-12-20(17-23(21)28(29)30)27(4,5)25(31-34-6)32-35-7/h10,12-14,16-17,24-25H,11,15H2,1-9H3
InChIKeyKXQXPTLMJYXOJD-UHFFFAOYSA-N
MW541.87 g/mol
LogP7.24
Rot. Bonds10

About CID 66627003

CID 66627003 (PubChem CID 66627003) has the molecular formula C27H39NO5Si3 and a molecular weight of 541.87 g/mol.

Molecular Properties

Compound NameCID 66627003
PubChem CID66627003
Molecular FormulaC27H39NO5Si3
Molecular Weight541.87 g/mol
Exact Mass541.21
IUPAC Name—
SMILESC[Si]OC(O[Si]C)C(C)(C)c1ccc(-c2ccc3c(c2)CCC3O[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C27H39NO5Si3/c1-26(2,3)36(8,9)33-24-15-11-19-16-18(10-13-22(19)24)21-14-12-20(17-23(21)28(29)30)27(4,5)25(31-34-6)32-35-7/h10,12-14,16-17,24-25H,11,15H2,1-9H3
InChIKeyKXQXPTLMJYXOJD-UHFFFAOYSA-N
XLogP7.24
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.87
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 66627003?
The IUPAC name of CID 66627003 (CID 66627003) is not available.
What is the SMILES notation for CID 66627003?
The canonical SMILES for CID 66627003 is C[Si]OC(O[Si]C)C(C)(C)c1ccc(-c2ccc3c(c2)CCC3O[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of CID 66627003?
The InChIKey is KXQXPTLMJYXOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5Si3/c1-26(2,3)36(8,9)33-24-15-11-19-16-18(10-13-22(19)24)21-14-12-20(17-23(21)28(29)30)27(4,5)25(31-34-6)32-35-7/h10,12-14,16-17,24-25H,11,15H2,1-9H3.
What are the key properties of CID 66627003?
CID 66627003 has a molecular weight of 541.87 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66627003 is sourced from PubChem (CID 66627003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).