N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C46H54F6N5O8P — CID 56645101

IUPACN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C46H54F6N5O8P/c1-9-55(42(60)45(47,48)49)36-25-38-34(22-29(36)7)44(35-23-30(8)37(26-39(35)64-38)56(10-2)43(61)46(50,51)52)33-24-31(16-17-32(33)41(59)65-44)40(58)54-19-13-11-12-14-20-62-66(63-21-15-18-53)57(27(3)4)28(5)6/h16-17,22-28H,9-15,19-21H2,1-8H3,(H,54,58)
InChIKeyRKEJFZFXKNKKCI-UHFFFAOYSA-N
MW949.93 g/mol
LogP10.28
Rot. Bonds19

About N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 56645101) has the molecular formula C46H54F6N5O8P and a molecular weight of 949.93 g/mol. Its IUPAC name is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID56645101
Molecular FormulaC46H54F6N5O8P
Molecular Weight949.93 g/mol
Exact Mass949.36
IUPAC NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C46H54F6N5O8P/c1-9-55(42(60)45(47,48)49)36-25-38-34(22-29(36)7)44(35-23-30(8)37(26-39(35)64-38)56(10-2)43(61)46(50,51)52)33-24-31(16-17-32(33)41(59)65-44)40(58)54-19-13-11-12-14-20-62-66(63-21-15-18-53)57(27(3)4)28(5)6/h16-17,22-28H,9-15,19-21H2,1-8H3,(H,54,58)
InChIKeyRKEJFZFXKNKKCI-UHFFFAOYSA-N
XLogP10.28
TPSA150.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.93
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 56645101) is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2.
What is the InChIKey of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is RKEJFZFXKNKKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F6N5O8P/c1-9-55(42(60)45(47,48)49)36-25-38-34(22-29(36)7)44(35-23-30(8)37(26-39(35)64-38)56(10-2)43(61)46(50,51)52)33-24-31(16-17-32(33)41(59)65-44)40(58)54-19-13-11-12-14-20-62-66(63-21-15-18-53)57(27(3)4)28(5)6/h16-17,22-28H,9-15,19-21H2,1-8H3,(H,54,58).
What are the key properties of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 949.93 g/mol, XLogP of 10.28, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 56645101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).