[2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C46H52Cl6N3O10P — CID 117064755

IUPAC[2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(OC(=O)C(C)(C)C)c(Cl)c2Oc2c1cc(Cl)c(OC(=O)C(C)(C)C)c2Cl
InChIInChI=1S/C46H52Cl6N3O10P/c1-23(2)55(24(3)4)66(61-19-15-16-53)60-18-14-12-11-13-17-54-40(56)25-20-28(47)31-32(33(25)50)46(65-41(31)57)26-21-29(48)38(63-42(58)44(5,6)7)34(51)36(26)62-37-27(46)22-30(49)39(35(37)52)64-43(59)45(8,9)10/h20-24H,11-15,17-19H2,1-10H3,(H,54,56)
InChIKeyRDZTYXJTMDFAOO-UHFFFAOYSA-N
MW1050.62 g/mol
LogP13.66
Rot. Bonds17

About [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 117064755) has the molecular formula C46H52Cl6N3O10P and a molecular weight of 1050.62 g/mol. Its IUPAC name is [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
PubChem CID117064755
Molecular FormulaC46H52Cl6N3O10P
Molecular Weight1050.62 g/mol
Exact Mass1047.15
IUPAC Name[2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(OC(=O)C(C)(C)C)c(Cl)c2Oc2c1cc(Cl)c(OC(=O)C(C)(C)C)c2Cl
InChIInChI=1S/C46H52Cl6N3O10P/c1-23(2)55(24(3)4)66(61-19-15-16-53)60-18-14-12-11-13-17-54-40(56)25-20-28(47)31-32(33(25)50)46(65-41(31)57)26-21-29(48)38(63-42(58)44(5,6)7)34(51)36(26)62-37-27(46)22-30(49)39(35(37)52)64-43(59)45(8,9)10/h20-24H,11-15,17-19H2,1-10H3,(H,54,56)
InChIKeyRDZTYXJTMDFAOO-UHFFFAOYSA-N
XLogP13.66
TPSA162.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.62
LogP ≤ 513.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 117064755) is [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(OC(=O)C(C)(C)C)c(Cl)c2Oc2c1cc(Cl)c(OC(=O)C(C)(C)C)c2Cl.
What is the InChIKey of [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The InChIKey is RDZTYXJTMDFAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52Cl6N3O10P/c1-23(2)55(24(3)4)66(61-19-15-16-53)60-18-14-12-11-13-17-54-40(56)25-20-28(47)31-32(33(25)50)46(65-41(31)57)26-21-29(48)38(63-42(58)44(5,6)7)34(51)36(26)62-37-27(46)22-30(49)39(35(37)52)64-43(59)45(8,9)10/h20-24H,11-15,17-19H2,1-10H3,(H,54,56).
What are the key properties of [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
[2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 1050.62 g/mol, XLogP of 13.66, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 117064755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).