21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione

C36H14Br2N4O2 — CID 25007098

IUPAC21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)c2nc3ccccc3n12)c46)c(=O)n1c2ccccc2nc51
InChIInChI=1S/C36H14Br2N4O2/c37-21-13-19-27-17(35(43)41-25-7-3-1-5-23(25)39-33(19)41)11-9-15-30-22(38)14-20-28-18(12-10-16(32(28)30)29(21)31(15)27)36(44)42-26-8-4-2-6-24(26)40-34(20)42/h1-14H
InChIKeyVNHQNPRZIYSGOA-UHFFFAOYSA-N
MW694.34 g/mol
LogP8.77
Rot. Bonds

About 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione

21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione (PubChem CID 25007098) has the molecular formula C36H14Br2N4O2 and a molecular weight of 694.34 g/mol. Its IUPAC name is 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione.

Molecular Properties

Compound Name21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione
PubChem CID25007098
Molecular FormulaC36H14Br2N4O2
Molecular Weight694.34 g/mol
Exact Mass691.95
IUPAC Name21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)c2nc3ccccc3n12)c46)c(=O)n1c2ccccc2nc51
InChIInChI=1S/C36H14Br2N4O2/c37-21-13-19-27-17(35(43)41-25-7-3-1-5-23(25)39-33(19)41)11-9-15-30-22(38)14-20-28-18(12-10-16(32(28)30)29(21)31(15)27)36(44)42-26-8-4-2-6-24(26)40-34(20)42/h1-14H
InChIKeyVNHQNPRZIYSGOA-UHFFFAOYSA-N
XLogP8.77
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.34
LogP ≤ 58.77
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 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione?
The IUPAC name of 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione (CID 25007098) is 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione.
What is the SMILES notation for 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione?
The canonical SMILES for 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione is O=c1c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)c2nc3ccccc3n12)c46)c(=O)n1c2ccccc2nc51.
What is the InChIKey of 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione?
The InChIKey is VNHQNPRZIYSGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14Br2N4O2/c37-21-13-19-27-17(35(43)41-25-7-3-1-5-23(25)39-33(19)41)11-9-15-30-22(38)14-20-28-18(12-10-16(32(28)30)29(21)31(15)27)36(44)42-26-8-4-2-6-24(26)40-34(20)42/h1-14H.
What are the key properties of 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione?
21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione has a molecular weight of 694.34 g/mol, XLogP of 8.77, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,40-dibromo-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(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione is sourced from PubChem (CID 25007098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).