CID 78055510

C34H46F3NO4Si — CID 78055510

IUPAC—
SMILESCOc1cc(C2OC3(CCOCC3)c3c4c(nc(C(C)C)c32)CC2(CC2)CC4O[Si](C)(C)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C34H46F3NO4Si/c1-20(2)29-27-28(26-23(38-29)18-32(11-12-32)19-25(26)42-43(7,8)31(3,4)5)33(13-15-40-16-14-33)41-30(27)21-9-10-22(34(35,36)37)24(17-21)39-6/h9-10,17,20,25,30H,11-16,18-19H2,1-8H3
InChIKeyLCJRQQVLSDFPRJ-UHFFFAOYSA-N
MW617.83 g/mol
LogP9.15
Rot. Bonds5

About CID 78055510

CID 78055510 (PubChem CID 78055510) has the molecular formula C34H46F3NO4Si and a molecular weight of 617.83 g/mol.

Molecular Properties

Compound NameCID 78055510
PubChem CID78055510
Molecular FormulaC34H46F3NO4Si
Molecular Weight617.83 g/mol
Exact Mass617.31
IUPAC Name—
SMILESCOc1cc(C2OC3(CCOCC3)c3c4c(nc(C(C)C)c32)CC2(CC2)CC4O[Si](C)(C)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C34H46F3NO4Si/c1-20(2)29-27-28(26-23(38-29)18-32(11-12-32)19-25(26)42-43(7,8)31(3,4)5)33(13-15-40-16-14-33)41-30(27)21-9-10-22(34(35,36)37)24(17-21)39-6/h9-10,17,20,25,30H,11-16,18-19H2,1-8H3
InChIKeyLCJRQQVLSDFPRJ-UHFFFAOYSA-N
XLogP9.15
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 78055510?
The IUPAC name of CID 78055510 (CID 78055510) is not available.
What is the SMILES notation for CID 78055510?
The canonical SMILES for CID 78055510 is COc1cc(C2OC3(CCOCC3)c3c4c(nc(C(C)C)c32)CC2(CC2)CC4O[Si](C)(C)C(C)(C)C)ccc1C(F)(F)F.
What is the InChIKey of CID 78055510?
The InChIKey is LCJRQQVLSDFPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F3NO4Si/c1-20(2)29-27-28(26-23(38-29)18-32(11-12-32)19-25(26)42-43(7,8)31(3,4)5)33(13-15-40-16-14-33)41-30(27)21-9-10-22(34(35,36)37)24(17-21)39-6/h9-10,17,20,25,30H,11-16,18-19H2,1-8H3.
What are the key properties of CID 78055510?
CID 78055510 has a molecular weight of 617.83 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 78055510 is sourced from PubChem (CID 78055510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).