5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

C19H18Br2N4O4 — CID 71507942

IUPAC5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCc1c(Br)c([N+](=O)[O-])c(C)c2c1CN1CN2Cc2c(C)c(Br)c([N+](=O)[O-])c(C)c21
InChIInChI=1S/C19H18Br2N4O4/c1-8-12-5-22-7-23(16(12)10(3)18(14(8)20)24(26)27)6-13-9(2)15(21)19(25(28)29)11(4)17(13)22/h5-7H2,1-4H3
InChIKeyDCIWSMIQLXRWBH-UHFFFAOYSA-N
MW526.19 g/mol
LogP5.56
Rot. Bonds2

About 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (PubChem CID 71507942) has the molecular formula C19H18Br2N4O4 and a molecular weight of 526.19 g/mol. Its IUPAC name is 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
PubChem CID71507942
Molecular FormulaC19H18Br2N4O4
Molecular Weight526.19 g/mol
Exact Mass523.97
IUPAC Name5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCc1c(Br)c([N+](=O)[O-])c(C)c2c1CN1CN2Cc2c(C)c(Br)c([N+](=O)[O-])c(C)c21
InChIInChI=1S/C19H18Br2N4O4/c1-8-12-5-22-7-23(16(12)10(3)18(14(8)20)24(26)27)6-13-9(2)15(21)19(25(28)29)11(4)17(13)22/h5-7H2,1-4H3
InChIKeyDCIWSMIQLXRWBH-UHFFFAOYSA-N
XLogP5.56
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.19
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene with MolForge

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Related Compounds

3,6,11,14-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 25228199
6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 25228201
5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole
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5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline
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1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
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CID 131860998
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2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 133309081
4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 11101604

Frequently Asked Questions

What is the IUPAC name of 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (CID 71507942) is 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is Cc1c(Br)c([N+](=O)[O-])c(C)c2c1CN1CN2Cc2c(C)c(Br)c([N+](=O)[O-])c(C)c21.
What is the InChIKey of 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The InChIKey is DCIWSMIQLXRWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N4O4/c1-8-12-5-22-7-23(16(12)10(3)18(14(8)20)24(26)27)6-13-9(2)15(21)19(25(28)29)11(4)17(13)22/h5-7H2,1-4H3.
What are the key properties of 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene has a molecular weight of 526.19 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 71507942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).