9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione

C34H12F2N6O2 — CID 59348145

IUPAC9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)cncc3n12)c46)c(=O)n1c2cncc(F)c2nc51
InChIInChI=1S/C34H12F2N6O2/c35-21-9-37-11-23-29(21)39-31-17-5-1-13-15-3-7-20-28-18(32-40-30-22(36)10-38-12-24(30)42(32)34(20)44)6-2-14(26(15)28)16-4-8-19(27(17)25(13)16)33(43)41(23)31/h1-12H
InChIKeyAJZCJSQPJKMQPY-UHFFFAOYSA-N
MW574.51 g/mol
LogP6.31
Rot. Bonds

About 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione

9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione (PubChem CID 59348145) has the molecular formula C34H12F2N6O2 and a molecular weight of 574.51 g/mol. Its IUPAC name is 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
PubChem CID59348145
Molecular FormulaC34H12F2N6O2
Molecular Weight574.51 g/mol
Exact Mass574.10
IUPAC Name9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)cncc3n12)c46)c(=O)n1c2cncc(F)c2nc51
InChIInChI=1S/C34H12F2N6O2/c35-21-9-37-11-23-29(21)39-31-17-5-1-13-15-3-7-20-28-18(32-40-30-22(36)10-38-12-24(30)42(32)34(20)44)6-2-14(26(15)28)16-4-8-19(27(17)25(13)16)33(43)41(23)31/h1-12H
InChIKeyAJZCJSQPJKMQPY-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 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
The IUPAC name of 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione (CID 59348145) is 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
The canonical SMILES for 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(F)cncc3n12)c46)c(=O)n1c2cncc(F)c2nc51.
What is the InChIKey of 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
The InChIKey is AJZCJSQPJKMQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H12F2N6O2/c35-21-9-37-11-23-29(21)39-31-17-5-1-13-15-3-7-20-28-18(32-40-30-22(36)10-38-12-24(30)42(32)34(20)44)6-2-14(26(15)28)16-4-8-19(27(17)25(13)16)33(43)41(23)31/h1-12H.
What are the key properties of 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-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 9,27-difluoro-7,11,14,25,29,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 59348145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).