9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

C36H12F4N4O2 — CID 59348119

IUPAC9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)c(F)ccc3n12)c46)c(=O)n1c2ccc(F)c(F)c2nc51
InChIInChI=1S/C36H12F4N4O2/c37-21-9-11-23-31(29(21)39)41-33-17-5-1-13-15-3-7-20-28-18(34-42-32-24(44(34)36(20)46)12-10-22(38)30(32)40)6-2-14(26(15)28)16-4-8-19(27(17)25(13)16)35(45)43(23)33/h1-12H
InChIKeyVSBIRLQHSLTWBQ-UHFFFAOYSA-N
MW608.51 g/mol
LogP7.80
Rot. Bonds

About 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (PubChem CID 59348119) has the molecular formula C36H12F4N4O2 and a molecular weight of 608.51 g/mol. Its IUPAC name is 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
PubChem CID59348119
Molecular FormulaC36H12F4N4O2
Molecular Weight608.51 g/mol
Exact Mass608.09
IUPAC Name9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)c(F)ccc3n12)c46)c(=O)n1c2ccc(F)c(F)c2nc51
InChIInChI=1S/C36H12F4N4O2/c37-21-9-11-23-31(29(21)39)41-33-17-5-1-13-15-3-7-20-28-18(34-42-32-24(44(34)36(20)46)12-10-22(38)30(32)40)6-2-14(26(15)28)16-4-8-19(27(17)25(13)16)35(45)43(23)33/h1-12H
InChIKeyVSBIRLQHSLTWBQ-UHFFFAOYSA-N
XLogP7.80
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 57.80
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 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The IUPAC name of 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (CID 59348119) is 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The canonical SMILES for 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)c(F)ccc3n12)c46)c(=O)n1c2ccc(F)c(F)c2nc51.
What is the InChIKey of 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The InChIKey is VSBIRLQHSLTWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12F4N4O2/c37-21-9-11-23-31(29(21)39)41-33-17-5-1-13-15-3-7-20-28-18(34-42-32-24(44(34)36(20)46)12-10-22(38)30(32)40)6-2-14(26(15)28)16-4-8-19(27(17)25(13)16)35(45)43(23)33/h1-12H.
What are the key properties of 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione has a molecular weight of 608.51 g/mol, XLogP of 7.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,27,28-tetrafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 59348119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).