11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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

C34H12F2N6O2 — CID 59348161

IUPAC11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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)n6c7cc(F)cnc7nc6c6ccc(c7ccc(c2c37)c2nc3ncc(F)cc3n12)c4c56
InChIInChI=1S/C34H12F2N6O2/c35-13-9-23-29(37-11-13)39-31-19-5-1-15-16-2-6-20-28-22(34(44)42-24-10-14(36)12-38-30(24)40-32(20)42)8-4-18(26(16)28)17-3-7-21(27(19)25(15)17)33(43)41(23)31/h1-12H
InChIKeyNOIDXGHRFQMCSP-UHFFFAOYSA-N
MW574.51 g/mol
LogP6.31
Rot. Bonds

About 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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

11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 59348161) has the molecular formula C34H12F2N6O2 and a molecular weight of 574.51 g/mol. Its IUPAC name is 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 Name11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 CID59348161
Molecular FormulaC34H12F2N6O2
Molecular Weight574.51 g/mol
Exact Mass574.10
IUPAC Name11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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)n6c7cc(F)cnc7nc6c6ccc(c7ccc(c2c37)c2nc3ncc(F)cc3n12)c4c56
InChIInChI=1S/C34H12F2N6O2/c35-13-9-23-29(37-11-13)39-31-19-5-1-15-16-2-6-20-28-22(34(44)42-24-10-14(36)12-38-30(24)40-32(20)42)8-4-18(26(16)28)17-3-7-21(27(19)25(15)17)33(43)41(23)31/h1-12H
InChIKeyNOIDXGHRFQMCSP-UHFFFAOYSA-N
XLogP6.31
TPSA94.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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

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Frequently Asked Questions

What is the IUPAC name of 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 59348161) is 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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)n6c7cc(F)cnc7nc6c6ccc(c7ccc(c2c37)c2nc3ncc(F)cc3n12)c4c56.
What is the InChIKey of 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 NOIDXGHRFQMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H12F2N6O2/c35-13-9-23-29(37-11-13)39-31-19-5-1-15-16-2-6-20-28-22(34(44)42-24-10-14(36)12-38-30(24)40-32(20)42)8-4-18(26(16)28)17-3-7-21(27(19)25(15)17)33(43)41(23)31/h1-12H.
What are the key properties of 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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?
11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 574.51 g/mol, XLogP of 6.31, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,28-difluoro-7,9,14,25,30,32-hexazaundecacyclo[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 59348161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).