CID 162062631

C81H134N2O9Si2Sn3 — CID 162062631

IUPAC—
SMILESC/C=C/CCCCC.C=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C[C@H](C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn]
InChIInChI=1S/C38H61NO5Si.C35H55NO4Si.C8H16.3Sn.2H/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33;1-11-27(3)33(40-32-23-29(36(9)10)22-28(4)39-32)35(8,37)24-26(2)25-38-41(34(5,6)7,30-18-14-12-15-19-30)31-20-16-13-17-21-31;1-3-5-7-8-6-4-2;;;;;/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3;11-21,26-29,32-33,37H,1,22-25H2,2-10H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30+,31+,34?,35-,36-,38-;26-,27+,28-,29+,32?,33-,35-;;;;;;/m11....../s1
InChIKeyZAAUJIXBOGLWKM-LNXWMYFLSA-N
MW1692.27 g/mol
LogP13.47
Rot. Bonds32

About CID 162062631

CID 162062631 (PubChem CID 162062631) has the molecular formula C81H134N2O9Si2Sn3 and a molecular weight of 1692.27 g/mol.

Molecular Properties

Compound NameCID 162062631
PubChem CID162062631
Molecular FormulaC81H134N2O9Si2Sn3
Molecular Weight1692.27 g/mol
Exact Mass1694.67
IUPAC Name—
SMILESC/C=C/CCCCC.C=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C[C@H](C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn]
InChIInChI=1S/C38H61NO5Si.C35H55NO4Si.C8H16.3Sn.2H/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33;1-11-27(3)33(40-32-23-29(36(9)10)22-28(4)39-32)35(8,37)24-26(2)25-38-41(34(5,6)7,30-18-14-12-15-19-30)31-20-16-13-17-21-31;1-3-5-7-8-6-4-2;;;;;/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3;11-21,26-29,32-33,37H,1,22-25H2,2-10H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30+,31+,34?,35-,36-,38-;26-,27+,28-,29+,32?,33-,35-;;;;;;/m11....../s1
InChIKeyZAAUJIXBOGLWKM-LNXWMYFLSA-N
XLogP13.47
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.27
LogP ≤ 513.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162062631?
The IUPAC name of CID 162062631 (CID 162062631) is not available.
What is the SMILES notation for CID 162062631?
The canonical SMILES for CID 162062631 is C/C=C/CCCCC.C=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C[C@H](C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn].
What is the InChIKey of CID 162062631?
The InChIKey is ZAAUJIXBOGLWKM-LNXWMYFLSA-N. The full InChI is InChI=1S/C38H61NO5Si.C35H55NO4Si.C8H16.3Sn.2H/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33;1-11-27(3)33(40-32-23-29(36(9)10)22-28(4)39-32)35(8,37)24-26(2)25-38-41(34(5,6)7,30-18-14-12-15-19-30)31-20-16-13-17-21-31;1-3-5-7-8-6-4-2;;;;;/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3;11-21,26-29,32-33,37H,1,22-25H2,2-10H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30+,31+,34?,35-,36-,38-;26-,27+,28-,29+,32?,33-,35-;;;;;;/m11....../s1.
What are the key properties of CID 162062631?
CID 162062631 has a molecular weight of 1692.27 g/mol, XLogP of 13.47, 32 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162062631 is sourced from PubChem (CID 162062631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).