CID 161006524

C71H148FNO6Si — CID 161006524

About CID 161006524

CID 161006524 (PubChem CID 161006524) has the molecular formula C71H148FNO6Si and a molecular weight of 1159.05 g/mol.

Molecular Properties

• Compound Name: CID 161006524
• PubChem CID: 161006524
• Molecular Formula: C71H148FNO6Si
• Molecular Weight: 1159.05 g/mol
• Exact Mass: 1158.11
• IUPAC Name: —
• SMILES: C.CC(C)(O)CCCC(C)(CCCC(C)(C)O)C1CCC2[C@@H](O)CCC[C@@]21C.CC(C)(O)CCCC(C)(CCCC(C)(C)O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCCCCCCC.CCCCCCCC.NF
• InChI: InChI=1S/C30H60O3Si.C24H46O3.2C8H18.CH4.FH2N/c1-26(2,3)34(10,11)33-24-15-12-22-30(9)23(24)16-17-25(30)29(8,20-13-18-27(4,5)31)21-14-19-28(6,7)32;1-21(2,26)13-8-15-23(5,16-9-14-22(3,4)27)20-12-11-18-19(25)10-7-17-24(18,20)6;2*1-3-5-7-8-6-4-2;;1-2/h23-25,31-32H,12-22H2,1-11H3;18-20,25-27H,7-17H2,1-6H3;2*3-8H2,1-2H3;1H4;2H2/t23?,24-,25?,30-;18?,19-,20?,24-;;;;/m00..../s1
• InChIKey: TWOOBJASRPNARO-ZNSUOXMXSA-N
• XLogP: 21.13
• TPSA: 136.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.05
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161006524?

The IUPAC name of CID 161006524 (CID 161006524) is not available.

What is the SMILES notation for CID 161006524?

The canonical SMILES for CID 161006524 is C.CC(C)(O)CCCC(C)(CCCC(C)(C)O)C1CCC2[C@@H](O)CCC[C@@]21C.CC(C)(O)CCCC(C)(CCCC(C)(C)O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCCCCCCC.CCCCCCCC.NF.

What is the InChIKey of CID 161006524?

The InChIKey is TWOOBJASRPNARO-ZNSUOXMXSA-N. The full InChI is InChI=1S/C30H60O3Si.C24H46O3.2C8H18.CH4.FH2N/c1-26(2,3)34(10,11)33-24-15-12-22-30(9)23(24)16-17-25(30)29(8,20-13-18-27(4,5)31)21-14-19-28(6,7)32;1-21(2,26)13-8-15-23(5,16-9-14-22(3,4)27)20-12-11-18-19(25)10-7-17-24(18,20)6;2*1-3-5-7-8-6-4-2;;1-2/h23-25,31-32H,12-22H2,1-11H3;18-20,25-27H,7-17H2,1-6H3;2*3-8H2,1-2H3;1H4;2H2/t23?,24-,25?,30-;18?,19-,20?,24-;;;;/m00..../s1.

What are the key properties of CID 161006524?

CID 161006524 has a molecular weight of 1159.05 g/mol, XLogP of 21.13, 30 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161006524 is sourced from PubChem (CID 161006524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).