10,28-difluoro-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

C36H14F2N4O2 — CID 59348151

IUPAC10,28-difluoro-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)c2nc3cc(F)ccc3n12)c46)c(=O)n1c2ccc(F)cc2nc51
InChIInChI=1S/C36H14F2N4O2/c37-15-1-11-27-25(13-15)39-33-21-7-3-17-20-6-10-24-32-22(34-40-26-14-16(38)2-12-28(26)42(34)36(24)44)8-4-18(30(20)32)19-5-9-23(31(21)29(17)19)35(43)41(27)33/h1-14H
InChIKeyKZNPPETUYQNMMZ-UHFFFAOYSA-N
MW572.53 g/mol
LogP7.52
Rot. Bonds

About 10,28-difluoro-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

10,28-difluoro-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 59348151) has the molecular formula C36H14F2N4O2 and a molecular weight of 572.53 g/mol. Its IUPAC name is 10,28-difluoro-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 Name10,28-difluoro-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 CID59348151
Molecular FormulaC36H14F2N4O2
Molecular Weight572.53 g/mol
Exact Mass572.11
IUPAC Name10,28-difluoro-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)c2nc3cc(F)ccc3n12)c46)c(=O)n1c2ccc(F)cc2nc51
InChIInChI=1S/C36H14F2N4O2/c37-15-1-11-27-25(13-15)39-33-21-7-3-17-20-6-10-24-32-22(34-40-26-14-16(38)2-12-28(26)42(34)36(24)44)8-4-18(30(20)32)19-5-9-23(31(21)29(17)19)35(43)41(27)33/h1-14H
InChIKeyKZNPPETUYQNMMZ-UHFFFAOYSA-N
XLogP7.52
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 57.52
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 10,28-difluoro-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 10,28-difluoro-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 10,28-difluoro-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 59348151) is 10,28-difluoro-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 10,28-difluoro-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 10,28-difluoro-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)c2nc3cc(F)ccc3n12)c46)c(=O)n1c2ccc(F)cc2nc51.
What is the InChIKey of 10,28-difluoro-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 KZNPPETUYQNMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14F2N4O2/c37-15-1-11-27-25(13-15)39-33-21-7-3-17-20-6-10-24-32-22(34-40-26-14-16(38)2-12-28(26)42(34)36(24)44)8-4-18(30(20)32)19-5-9-23(31(21)29(17)19)35(43)41(27)33/h1-14H.
What are the key properties of 10,28-difluoro-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?
10,28-difluoro-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 572.53 g/mol, XLogP of 7.52, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,28-difluoro-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 59348151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).