9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione

C36H8F8N4O2 — CID 59348146

IUPAC9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
SMILESO=c1c2ccc3c4ccc5c(=O)n6c(nc7c(F)c(F)c(F)c(F)c76)c6ccc(c7ccc(c2c37)c2nc3c(F)c(F)c(F)c(F)c3n12)c4c56
InChIInChI=1S/C36H8F8N4O2/c37-21-23(39)27(43)31-29(25(21)41)45-33-13-5-1-9-10-2-6-14-20-16(36(50)48-32-28(44)24(40)22(38)26(42)30(32)46-34(14)48)8-4-12(18(10)20)11-3-7-15(19(13)17(9)11)35(49)47(31)33/h1-8H
InChIKeyVTLXFJDXYQNRNF-UHFFFAOYSA-N
MW680.47 g/mol
LogP8.35
Rot. Bonds

About 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione

9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione (PubChem CID 59348146) has the molecular formula C36H8F8N4O2 and a molecular weight of 680.47 g/mol. Its IUPAC name is 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione.

Molecular Properties

Compound Name9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
PubChem CID59348146
Molecular FormulaC36H8F8N4O2
Molecular Weight680.47 g/mol
Exact Mass680.05
IUPAC Name9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
SMILESO=c1c2ccc3c4ccc5c(=O)n6c(nc7c(F)c(F)c(F)c(F)c76)c6ccc(c7ccc(c2c37)c2nc3c(F)c(F)c(F)c(F)c3n12)c4c56
InChIInChI=1S/C36H8F8N4O2/c37-21-23(39)27(43)31-29(25(21)41)45-33-13-5-1-9-10-2-6-14-20-16(36(50)48-32-28(44)24(40)22(38)26(42)30(32)46-34(14)48)8-4-12(18(10)20)11-3-7-15(19(13)17(9)11)35(49)47(31)33/h1-8H
InChIKeyVTLXFJDXYQNRNF-UHFFFAOYSA-N
XLogP8.35
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.47
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
The IUPAC name of 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione (CID 59348146) is 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione.
What is the SMILES notation for 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
The canonical SMILES for 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione is O=c1c2ccc3c4ccc5c(=O)n6c(nc7c(F)c(F)c(F)c(F)c76)c6ccc(c7ccc(c2c37)c2nc3c(F)c(F)c(F)c(F)c3n12)c4c56.
What is the InChIKey of 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
The InChIKey is VTLXFJDXYQNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F8N4O2/c37-21-23(39)27(43)31-29(25(21)41)45-33-13-5-1-9-10-2-6-14-20-16(36(50)48-32-28(44)24(40)22(38)26(42)30(32)46-34(14)48)8-4-12(18(10)20)11-3-7-15(19(13)17(9)11)35(49)47(31)33/h1-8H.
What are the key properties of 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione has a molecular weight of 680.47 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione is sourced from PubChem (CID 59348146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).