13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione

C30H25F3N6O2 — CID 165437862

IUPAC13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione
SMILESO=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIInChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41)
InChIKeyPQNIGFMNUHDZKX-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.11
Rot. Bonds

About 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione

13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione (PubChem CID 165437862) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione.

Molecular Properties

Compound Name13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione
PubChem CID165437862
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Name13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione
SMILESO=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIInChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41)
InChIKeyPQNIGFMNUHDZKX-UHFFFAOYSA-N
XLogP5.11
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione?
The IUPAC name of 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione (CID 165437862) is 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione.
What is the SMILES notation for 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione?
The canonical SMILES for 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione is O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2.
What is the InChIKey of 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione?
The InChIKey is PQNIGFMNUHDZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41).
What are the key properties of 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione?
13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione has a molecular weight of 558.56 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(trifluoromethyl)-4,5,10,20,27,32-hexazahexacyclo[21.5.3.212,15.12,5.116,20.026,30]pentatriaconta-1(28),2(35),3,12,14,16(32),17,23(31),24,26,29,33-dodecaene-11,19-dione is sourced from PubChem (CID 165437862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).