7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene

C28H20F4N4 — CID 118055385

IUPAC7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene
SMILESCCCCc1nc2c3c4c(cc(F)c3n1)-c1cc(F)c3nc(CC)nc5c3c1C(C=C5F)C4C=C2F
InChIInChI=1S/C28H20F4N4/c1-3-5-6-20-35-27-17(31)9-13-11-7-15(29)25-23-21(11)12(8-16(30)26(23)34-19(4-2)33-25)14-10-18(32)28(36-20)24(27)22(13)14/h7-11,13H,3-6H2,1-2H3
InChIKeyNUKPVYBBZCTOLJ-UHFFFAOYSA-N
MW488.49 g/mol
LogP7.25
Rot. Bonds4

About 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene

7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene (PubChem CID 118055385) has the molecular formula C28H20F4N4 and a molecular weight of 488.49 g/mol. Its IUPAC name is 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene.

Molecular Properties

Compound Name7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene
PubChem CID118055385
Molecular FormulaC28H20F4N4
Molecular Weight488.49 g/mol
Exact Mass488.16
IUPAC Name7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene
SMILESCCCCc1nc2c3c4c(cc(F)c3n1)-c1cc(F)c3nc(CC)nc5c3c1C(C=C5F)C4C=C2F
InChIInChI=1S/C28H20F4N4/c1-3-5-6-20-35-27-17(31)9-13-11-7-15(29)25-23-21(11)12(8-16(30)26(23)34-19(4-2)33-25)14-10-18(32)28(36-20)24(27)22(13)14/h7-11,13H,3-6H2,1-2H3
InChIKeyNUKPVYBBZCTOLJ-UHFFFAOYSA-N
XLogP7.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene?
The IUPAC name of 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene (CID 118055385) is 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene.
What is the SMILES notation for 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene?
The canonical SMILES for 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene is CCCCc1nc2c3c4c(cc(F)c3n1)-c1cc(F)c3nc(CC)nc5c3c1C(C=C5F)C4C=C2F.
What is the InChIKey of 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene?
The InChIKey is NUKPVYBBZCTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4/c1-3-5-6-20-35-27-17(31)9-13-11-7-15(29)25-23-21(11)12(8-16(30)26(23)34-19(4-2)33-25)14-10-18(32)28(36-20)24(27)22(13)14/h7-11,13H,3-6H2,1-2H3.
What are the key properties of 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene?
7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene has a molecular weight of 488.49 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-18-ethyl-10,15,21,25-tetrafluoro-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,14,16,18,20,23-dodecaene is sourced from PubChem (CID 118055385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).