CID 162273615

C168H165ClLiN7O24S6 — CID 162273615

About CID 162273615

CID 162273615 (PubChem CID 162273615) has the molecular formula C168H165ClLiN7O24S6 and a molecular weight of 2900.99 g/mol.

Molecular Properties

• Compound Name: CID 162273615
• PubChem CID: 162273615
• Molecular Formula: C168H165ClLiN7O24S6
• Molecular Weight: 2900.99 g/mol
• Exact Mass: 2898.01
• IUPAC Name: —
• SMILES: COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)=C2C#N)cc1.COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)=C2C#N)cc1.COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)C2=O)cc1.COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)C2C#N)cc1.COc1ccc(CC(=O)Cc2ccc3c(c2)OCO3)cc1.COc1ccc(CC2(Cc3ccc4c(c3)OCO4)SCCCS2)cc1.ClCc1ccc2c(c1)OCO2.[CH-]1SCCCS1.[Li+].c1cc2c(cc1CC1SCCCS1)OCO2
• InChI: InChI=1S/C27H26N2O3.2C27H24N2O3.C26H25NO4.C20H22O3S2.C17H16O4.C12H14O2S2.C8H7ClO2.C4H7S2.Li/c3*1-30-22-10-7-20(8-11-22)24-16-29(15-19-5-3-2-4-6-19)17-25(23(24)14-28)21-9-12-26-27(13-21)32-18-31-26;1-29-21-10-7-19(8-11-21)22-15-27(14-18-5-3-2-4-6-18)16-23(26(22)28)20-9-12-24-25(13-20)31-17-30-24;1-21-17-6-3-15(4-7-17)12-20(24-9-2-10-25-20)13-16-5-8-18-19(11-16)23-14-22-18;1-19-15-5-2-12(3-6-15)8-14(18)9-13-4-7-16-17(10-13)21-11-20-16;1-4-15-12(16-5-1)7-9-2-3-10-11(6-9)14-8-13-10;9-4-6-1-2-7-8(3-6)11-5-10-7;1-2-5-4-6-3-1;/h2-13,23-25H,15-18H2,1H3;2*2-13,24H,15-18H2,1H3;2-13,22-23H,14-17H2,1H3;3-8,11H,2,9-10,12-14H2,1H3;2-7,10H,8-9,11H2,1H3;2-3,6,12H,1,4-5,7-8H2;1-3H,4-5H2;4H,1-3H2;/q;;;;;;;;-1;+1
• InChIKey: UIOXJNGREXAPIG-UHFFFAOYSA-N
• XLogP: 31.17
• TPSA: 321.53 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2900.99
LogP ≤ 5	31.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162273615?

The IUPAC name of CID 162273615 (CID 162273615) is not available.

What is the SMILES notation for CID 162273615?

The canonical SMILES for CID 162273615 is COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)=C2C#N)cc1.COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)=C2C#N)cc1.COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)C2=O)cc1.COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)C2C#N)cc1.COc1ccc(CC(=O)Cc2ccc3c(c2)OCO3)cc1.COc1ccc(CC2(Cc3ccc4c(c3)OCO4)SCCCS2)cc1.ClCc1ccc2c(c1)OCO2.[CH-]1SCCCS1.[Li+].c1cc2c(cc1CC1SCCCS1)OCO2.

What is the InChIKey of CID 162273615?

The InChIKey is UIOXJNGREXAPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3.2C27H24N2O3.C26H25NO4.C20H22O3S2.C17H16O4.C12H14O2S2.C8H7ClO2.C4H7S2.Li/c3*1-30-22-10-7-20(8-11-22)24-16-29(15-19-5-3-2-4-6-19)17-25(23(24)14-28)21-9-12-26-27(13-21)32-18-31-26;1-29-21-10-7-19(8-11-21)22-15-27(14-18-5-3-2-4-6-18)16-23(26(22)28)20-9-12-24-25(13-20)31-17-30-24;1-21-17-6-3-15(4-7-17)12-20(24-9-2-10-25-20)13-16-5-8-18-19(11-16)23-14-22-18;1-19-15-5-2-12(3-6-15)8-14(18)9-13-4-7-16-17(10-13)21-11-20-16;1-4-15-12(16-5-1)7-9-2-3-10-11(6-9)14-8-13-10;9-4-6-1-2-7-8(3-6)11-5-10-7;1-2-5-4-6-3-1;/h2-13,23-25H,15-18H2,1H3;2*2-13,24H,15-18H2,1H3;2-13,22-23H,14-17H2,1H3;3-8,11H,2,9-10,12-14H2,1H3;2-7,10H,8-9,11H2,1H3;2-3,6,12H,1,4-5,7-8H2;1-3H,4-5H2;4H,1-3H2;/q;;;;;;;;-1;+1.

What are the key properties of CID 162273615?

CID 162273615 has a molecular weight of 2900.99 g/mol, XLogP of 31.17, 33 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162273615 is sourced from PubChem (CID 162273615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).