15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone

C36H20F14N2O4Si — CID 134962879

IUPAC15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
SMILESCC[Si]1(CC)c2cc3c4c(ccc5c6ccc7c8c(cc1c(c2c45)c86)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C7=O)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C3=O
InChIInChI=1S/C36H20F14N2O4Si/c1-3-57(4-2)19-9-17-21-15(27(53)51(29(17)55)11-31(37,38)33(41,42)35(45,46)47)7-5-13-14-6-8-16-22-18(10-20(57)26(24(14)22)25(19)23(13)21)30(56)52(28(16)54)12-32(39,40)34(43,44)36(48,49)50/h5-10H,3-4,11-12H2,1-2H3
InChIKeyNKQFGWQWZGQGTJ-UHFFFAOYSA-N
MW838.62 g/mol
LogP8.51
Rot. Bonds8

About 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone

15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone (PubChem CID 134962879) has the molecular formula C36H20F14N2O4Si and a molecular weight of 838.62 g/mol. Its IUPAC name is 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone.

Molecular Properties

Compound Name15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
PubChem CID134962879
Molecular FormulaC36H20F14N2O4Si
Molecular Weight838.62 g/mol
Exact Mass838.10
IUPAC Name15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
SMILESCC[Si]1(CC)c2cc3c4c(ccc5c6ccc7c8c(cc1c(c2c45)c86)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C7=O)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C3=O
InChIInChI=1S/C36H20F14N2O4Si/c1-3-57(4-2)19-9-17-21-15(27(53)51(29(17)55)11-31(37,38)33(41,42)35(45,46)47)7-5-13-14-6-8-16-22-18(10-20(57)26(24(14)22)25(19)23(13)21)30(56)52(28(16)54)12-32(39,40)34(43,44)36(48,49)50/h5-10H,3-4,11-12H2,1-2H3
InChIKeyNKQFGWQWZGQGTJ-UHFFFAOYSA-N
XLogP8.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.62
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?
The IUPAC name of 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone (CID 134962879) is 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone.
What is the SMILES notation for 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?
The canonical SMILES for 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone is CC[Si]1(CC)c2cc3c4c(ccc5c6ccc7c8c(cc1c(c2c45)c86)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C7=O)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C3=O.
What is the InChIKey of 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?
The InChIKey is NKQFGWQWZGQGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F14N2O4Si/c1-3-57(4-2)19-9-17-21-15(27(53)51(29(17)55)11-31(37,38)33(41,42)35(45,46)47)7-5-13-14-6-8-16-22-18(10-20(57)26(24(14)22)25(19)23(13)21)30(56)52(28(16)54)12-32(39,40)34(43,44)36(48,49)50/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?
15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone has a molecular weight of 838.62 g/mol, XLogP of 8.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-diethyl-10,20-bis(2,2,3,3,4,4,4-heptafluorobutyl)-10,20-diaza-15-silaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone is sourced from PubChem (CID 134962879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).