CID 139161232

C120H156N4O6Sc2Si8 — CID 139161232

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC(C)(C)[Si](C)(C)c1cc2ccccc2c(-c2cccc(-c3c([O-])c([Si](C)(C)C(C)(C)C)cc4ccccc34)n2)c1[O-].CC(C)(C)[Si](C)(C)c1cc2ccccc2c(-c2cccc(-c3c([O-])c([Si](C)(C)C(C)(C)C)cc4ccccc34)n2)c1[O-].C[Si](C)[N-][Si](C)C.C[Si](C)[N-][Si](C)C.[Sc+3].[Sc+3].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C37H45NO2Si2.5C6H6.2C4H12NSi2.2C4H8O.2Sc/c2*1-36(2,3)41(7,8)30-22-24-16-11-13-18-26(24)32(34(30)39)28-20-15-21-29(38-28)33-27-19-14-12-17-25(27)23-31(35(33)40)42(9,10)37(4,5)6;5*1-2-4-6-5-3-1;2*1-6(2)5-7(3)4;2*1-2-4-5-3-1;;/h2*11-23,39-40H,1-10H3;5*1-6H;2*1-4H3;2*1-4H2;;/q;;;;;;;2*-1;;;2*+3/p-4
InChIKeyHMUOFQHFSRICQB-UHFFFAOYSA-J
MW2065.19 g/mol
LogP30.35
Rot. Bonds12

About CID 139161232

CID 139161232 (PubChem CID 139161232) has the molecular formula C120H156N4O6Sc2Si8 and a molecular weight of 2065.19 g/mol.

Molecular Properties

Compound NameCID 139161232
PubChem CID139161232
Molecular FormulaC120H156N4O6Sc2Si8
Molecular Weight2065.19 g/mol
Exact Mass2062.93
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC(C)(C)[Si](C)(C)c1cc2ccccc2c(-c2cccc(-c3c([O-])c([Si](C)(C)C(C)(C)C)cc4ccccc34)n2)c1[O-].CC(C)(C)[Si](C)(C)c1cc2ccccc2c(-c2cccc(-c3c([O-])c([Si](C)(C)C(C)(C)C)cc4ccccc34)n2)c1[O-].C[Si](C)[N-][Si](C)C.C[Si](C)[N-][Si](C)C.[Sc+3].[Sc+3].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C37H45NO2Si2.5C6H6.2C4H12NSi2.2C4H8O.2Sc/c2*1-36(2,3)41(7,8)30-22-24-16-11-13-18-26(24)32(34(30)39)28-20-15-21-29(38-28)33-27-19-14-12-17-25(27)23-31(35(33)40)42(9,10)37(4,5)6;5*1-2-4-6-5-3-1;2*1-6(2)5-7(3)4;2*1-2-4-5-3-1;;/h2*11-23,39-40H,1-10H3;5*1-6H;2*1-4H3;2*1-4H2;;/q;;;;;;;2*-1;;;2*+3/p-4
InChIKeyHMUOFQHFSRICQB-UHFFFAOYSA-J
XLogP30.35
TPSA164.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002065.19
LogP ≤ 530.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 139161232?
The IUPAC name of CID 139161232 (CID 139161232) is not available.
What is the SMILES notation for CID 139161232?
The canonical SMILES for CID 139161232 is C1CCOC1.C1CCOC1.CC(C)(C)[Si](C)(C)c1cc2ccccc2c(-c2cccc(-c3c([O-])c([Si](C)(C)C(C)(C)C)cc4ccccc34)n2)c1[O-].CC(C)(C)[Si](C)(C)c1cc2ccccc2c(-c2cccc(-c3c([O-])c([Si](C)(C)C(C)(C)C)cc4ccccc34)n2)c1[O-].C[Si](C)[N-][Si](C)C.C[Si](C)[N-][Si](C)C.[Sc+3].[Sc+3].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of CID 139161232?
The InChIKey is HMUOFQHFSRICQB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C37H45NO2Si2.5C6H6.2C4H12NSi2.2C4H8O.2Sc/c2*1-36(2,3)41(7,8)30-22-24-16-11-13-18-26(24)32(34(30)39)28-20-15-21-29(38-28)33-27-19-14-12-17-25(27)23-31(35(33)40)42(9,10)37(4,5)6;5*1-2-4-6-5-3-1;2*1-6(2)5-7(3)4;2*1-2-4-5-3-1;;/h2*11-23,39-40H,1-10H3;5*1-6H;2*1-4H3;2*1-4H2;;/q;;;;;;;2*-1;;;2*+3/p-4.
What are the key properties of CID 139161232?
CID 139161232 has a molecular weight of 2065.19 g/mol, XLogP of 30.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139161232 is sourced from PubChem (CID 139161232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).