[1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate

C45H56Cl2N3O7P — CID 162202700

About [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate

[1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate (PubChem CID 162202700) has the molecular formula C45H56Cl2N3O7P and a molecular weight of 852.84 g/mol. Its IUPAC name is [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate
• PubChem CID: 162202700
• Molecular Formula: C45H56Cl2N3O7P
• Molecular Weight: 852.84 g/mol
• Exact Mass: 851.32
• IUPAC Name: [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate
• SMILES: Cc1ccc2c(c1Cl)C(C)(C)c1c(ccc(OC(=O)C(C)(C)C)c1Cl)C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
• InChI: InChI=1S/C45H56Cl2N3O7P/c1-27(2)50(28(3)4)58(55-25-15-22-48)54-24-14-12-11-13-23-49-40(51)30-17-18-31-34(26-30)45(57-41(31)52)32-19-16-29(5)38(46)36(32)44(9,10)37-33(45)20-21-35(39(37)47)56-42(53)43(6,7)8/h16-21,26-28H,11-15,23-25H2,1-10H3,(H,49,51)
• InChIKey: SIOUQDNAGBALIN-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 127.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.84
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate (CID 162202700) is [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate is Cc1ccc2c(c1Cl)C(C)(C)c1c(ccc(OC(=O)C(C)(C)C)c1Cl)C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21.

What is the InChIKey of [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate?

The InChIKey is SIOUQDNAGBALIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56Cl2N3O7P/c1-27(2)50(28(3)4)58(55-25-15-22-48)54-24-14-12-11-13-23-49-40(51)30-17-18-31-34(26-30)45(57-41(31)52)32-19-16-29(5)38(46)36(32)44(9,10)37-33(45)20-21-35(39(37)47)56-42(53)43(6,7)8/h16-21,26-28H,11-15,23-25H2,1-10H3,(H,49,51).

What are the key properties of [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate?

[1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate has a molecular weight of 852.84 g/mol, XLogP of 10.94, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1',8'-dichloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162202700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).