17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione

C59H63F3N2O2 — CID 169156633

IUPAC17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione
SMILESCCC1(CC)Cc2cc3c4cc(C(C)(C)C)cc5c6c(CC(C)(C)C)c7c(c(CC(C)(C)C)c6n(c3cc2C1=O)c45)c1cc(C(F)(F)F)cc2c3cc4c(cc3n7c21)C(=O)C(CC)(CC)C4
InChIInChI=1S/C59H63F3N2O2/c1-14-57(15-2)26-30-18-36-38-20-32(56(11,12)13)21-40-46-42(28-54(5,6)7)51-47(43(29-55(8,9)10)50(46)63(48(38)40)44(36)24-34(30)52(57)65)41-23-33(59(60,61)62)22-39-37-19-31-27-58(16-3,17-4)53(66)35(31)25-45(37)64(51)49(39)41/h18-25H,14-17,26-29H2,1-13H3
InChIKeyUARJFAZPJNMNSQ-UHFFFAOYSA-N
MW889.16 g/mol
LogP16.57
Rot. Bonds6

About 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione

17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione (PubChem CID 169156633) has the molecular formula C59H63F3N2O2 and a molecular weight of 889.16 g/mol. Its IUPAC name is 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione.

Molecular Properties

Compound Name17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione
PubChem CID169156633
Molecular FormulaC59H63F3N2O2
Molecular Weight889.16 g/mol
Exact Mass888.48
IUPAC Name17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione
SMILESCCC1(CC)Cc2cc3c4cc(C(C)(C)C)cc5c6c(CC(C)(C)C)c7c(c(CC(C)(C)C)c6n(c3cc2C1=O)c45)c1cc(C(F)(F)F)cc2c3cc4c(cc3n7c21)C(=O)C(CC)(CC)C4
InChIInChI=1S/C59H63F3N2O2/c1-14-57(15-2)26-30-18-36-38-20-32(56(11,12)13)21-40-46-42(28-54(5,6)7)51-47(43(29-55(8,9)10)50(46)63(48(38)40)44(36)24-34(30)52(57)65)41-23-33(59(60,61)62)22-39-37-19-31-27-58(16-3,17-4)53(66)35(31)25-45(37)64(51)49(39)41/h18-25H,14-17,26-29H2,1-13H3
InChIKeyUARJFAZPJNMNSQ-UHFFFAOYSA-N
XLogP16.57
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.16
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione?
The IUPAC name of 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione (CID 169156633) is 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione.
What is the SMILES notation for 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione?
The canonical SMILES for 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione is CCC1(CC)Cc2cc3c4cc(C(C)(C)C)cc5c6c(CC(C)(C)C)c7c(c(CC(C)(C)C)c6n(c3cc2C1=O)c45)c1cc(C(F)(F)F)cc2c3cc4c(cc3n7c21)C(=O)C(CC)(CC)C4.
What is the InChIKey of 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione?
The InChIKey is UARJFAZPJNMNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63F3N2O2/c1-14-57(15-2)26-30-18-36-38-20-32(56(11,12)13)21-40-46-42(28-54(5,6)7)51-47(43(29-55(8,9)10)50(46)63(48(38)40)44(36)24-34(30)52(57)65)41-23-33(59(60,61)62)22-39-37-19-31-27-58(16-3,17-4)53(66)35(31)25-45(37)64(51)49(39)41/h18-25H,14-17,26-29H2,1-13H3.
What are the key properties of 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione?
17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione has a molecular weight of 889.16 g/mol, XLogP of 16.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tert-butyl-3,21-bis(2,2-dimethylpropyl)-10,10,28,28-tetraethyl-35-(trifluoromethyl)-5,23-diazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.08,12.024,32.026,30.033,37.019,38]octatriaconta-1(36),2(22),3,6(14),7,12,15(38),16,18,20,24(32),25,30,33(37),34-pentadecaene-9,27-dione is sourced from PubChem (CID 169156633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).