N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C50H42F10N5O8P — CID 58058060

IUPACN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Oc2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C50H42F10N5O8P/c1-23(2)65(24(3)4)74(71-19-9-16-61)70-18-8-6-5-7-17-62-46(66)25-10-13-28-31(20-25)50(73-49(28)69)29-14-11-26(63-47(67)34-36(51)40(55)44(59)41(56)37(34)52)21-32(29)72-33-22-27(12-15-30(33)50)64-48(68)35-38(53)42(57)45(60)43(58)39(35)54/h10-15,20-24H,5-9,17-19H2,1-4H3,(H,62,66)(H,63,67)(H,64,68)
InChIKeyNFGAHOLSYQJXQW-UHFFFAOYSA-N
MW1061.87 g/mol
LogP11.73
Rot. Bonds19

About N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058060) has the molecular formula C50H42F10N5O8P and a molecular weight of 1061.87 g/mol. Its IUPAC name is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID58058060
Molecular FormulaC50H42F10N5O8P
Molecular Weight1061.87 g/mol
Exact Mass1061.26
IUPAC NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Oc2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C50H42F10N5O8P/c1-23(2)65(24(3)4)74(71-19-9-16-61)70-18-8-6-5-7-17-62-46(66)25-10-13-28-31(20-25)50(73-49(28)69)29-14-11-26(63-47(67)34-36(51)40(55)44(59)41(56)37(34)52)21-32(29)72-33-22-27(12-15-30(33)50)64-48(68)35-38(53)42(57)45(60)43(58)39(35)54/h10-15,20-24H,5-9,17-19H2,1-4H3,(H,62,66)(H,63,67)(H,64,68)
InChIKeyNFGAHOLSYQJXQW-UHFFFAOYSA-N
XLogP11.73
TPSA168.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.87
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058060) is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Oc2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is NFGAHOLSYQJXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42F10N5O8P/c1-23(2)65(24(3)4)74(71-19-9-16-61)70-18-8-6-5-7-17-62-46(66)25-10-13-28-31(20-25)50(73-49(28)69)29-14-11-26(63-47(67)34-36(51)40(55)44(59)41(56)37(34)52)21-32(29)72-33-22-27(12-15-30(33)50)64-48(68)35-38(53)42(57)45(60)43(58)39(35)54/h10-15,20-24H,5-9,17-19H2,1-4H3,(H,62,66)(H,63,67)(H,64,68).
What are the key properties of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 1061.87 g/mol, XLogP of 11.73, 19 rotatable bonds, 3 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]-1-oxo-3',6'-bis[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).