[8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium

C50H56ClF3N2O12P+ — CID 59787331

About [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium

[8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium (PubChem CID 59787331) has the molecular formula C50H56ClF3N2O12P+ and a molecular weight of 1000.42 g/mol. Its IUPAC name is [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium.

Molecular Properties

• Compound Name: [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
• PubChem CID: 59787331
• Molecular Formula: C50H56ClF3N2O12P+
• Molecular Weight: 1000.42 g/mol
• Exact Mass: 999.32
• IUPAC Name: [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
• SMILES: COCCCCCCNC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1cc(OC(=O)C(C)(C)C)c3ccccc3c1C21OC(=O)c2ccc([P+](=O)OCCCCNC(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C50H55ClF3N2O12P/c1-47(2,3)45(60)66-36-28-37-39(32-17-11-10-16-31(32)36)49(34-27-30(19-20-33(34)43(58)68-49)69(62)64-25-15-13-23-56-44(59)50(52,53)54)35-26-29(18-21-38(57)55-22-12-8-9-14-24-63-7)41(40(51)42(35)65-37)67-46(61)48(4,5)6/h10-11,16-17,19-20,26-28H,8-9,12-15,18,21-25H2,1-7H3,(H-,55,56,57,59)/p+1
• InChIKey: OMOGHPURMMFPRL-UHFFFAOYSA-O
• XLogP: 10.06
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.42
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?

The IUPAC name of [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium (CID 59787331) is [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium.

What is the SMILES notation for [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?

The canonical SMILES for [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium is COCCCCCCNC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1cc(OC(=O)C(C)(C)C)c3ccccc3c1C21OC(=O)c2ccc([P+](=O)OCCCCNC(=O)C(F)(F)F)cc21.

What is the InChIKey of [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?

The InChIKey is OMOGHPURMMFPRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H55ClF3N2O12P/c1-47(2,3)45(60)66-36-28-37-39(32-17-11-10-16-31(32)36)49(34-27-30(19-20-33(34)43(58)68-49)69(62)64-25-15-13-23-56-44(59)50(52,53)54)35-26-29(18-21-38(57)55-22-12-8-9-14-24-63-7)41(40(51)42(35)65-37)67-46(61)48(4,5)6/h10-11,16-17,19-20,26-28H,8-9,12-15,18,21-25H2,1-7H3,(H-,55,56,57,59)/p+1.

What are the key properties of [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?

[8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium has a molecular weight of 1000.42 g/mol, XLogP of 10.06, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8'-chloro-5',9'-bis(2,2-dimethylpropanoyloxy)-10'-[3-(6-methoxyhexylamino)-3-oxopropyl]-1-oxospiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-yl]-oxo-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium is sourced from PubChem (CID 59787331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).