15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone

C36H14F6N2O4 — CID 166779749

IUPAC15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
SMILESO=c1c2ccccc2n2c3cc4c(cc3c(=O)c3cc(C(F)(F)F)cc1c32)c(=O)c1cc(C(F)(F)F)cc2c(=O)c3ccccc3n4c21
InChIInChI=1S/C36H14F6N2O4/c37-35(38,39)15-9-21-29-23(11-15)33(47)19-13-20-28(14-27(19)43(29)25-7-3-1-5-17(25)31(21)45)44-26-8-4-2-6-18(26)32(46)22-10-16(36(40,41)42)12-24(30(22)44)34(20)48/h1-14H
InChIKeyNFZDMJYONAMCAM-UHFFFAOYSA-N
MW652.51 g/mol
LogP7.47
Rot. Bonds

About 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone

15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone (PubChem CID 166779749) has the molecular formula C36H14F6N2O4 and a molecular weight of 652.51 g/mol. Its IUPAC name is 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone.

Molecular Properties

Compound Name15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
PubChem CID166779749
Molecular FormulaC36H14F6N2O4
Molecular Weight652.51 g/mol
Exact Mass652.09
IUPAC Name15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
SMILESO=c1c2ccccc2n2c3cc4c(cc3c(=O)c3cc(C(F)(F)F)cc1c32)c(=O)c1cc(C(F)(F)F)cc2c(=O)c3ccccc3n4c21
InChIInChI=1S/C36H14F6N2O4/c37-35(38,39)15-9-21-29-23(11-15)33(47)19-13-20-28(14-27(19)43(29)25-7-3-1-5-17(25)31(21)45)44-26-8-4-2-6-18(26)32(46)22-10-16(36(40,41)42)12-24(30(22)44)34(20)48/h1-14H
InChIKeyNFZDMJYONAMCAM-UHFFFAOYSA-N
XLogP7.47
TPSA77.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.51
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone?
The IUPAC name of 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone (CID 166779749) is 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone.
What is the SMILES notation for 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone?
The canonical SMILES for 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone is O=c1c2ccccc2n2c3cc4c(cc3c(=O)c3cc(C(F)(F)F)cc1c32)c(=O)c1cc(C(F)(F)F)cc2c(=O)c3ccccc3n4c21.
What is the InChIKey of 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone?
The InChIKey is NFZDMJYONAMCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14F6N2O4/c37-35(38,39)15-9-21-29-23(11-15)33(47)19-13-20-28(14-27(19)43(29)25-7-3-1-5-17(25)31(21)45)44-26-8-4-2-6-18(26)32(46)22-10-16(36(40,41)42)12-24(30(22)44)34(20)48/h1-14H.
What are the key properties of 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone?
15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone has a molecular weight of 652.51 g/mol, XLogP of 7.47, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone is sourced from PubChem (CID 166779749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).