9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C25H18BrN5O5 — CID 53391743

IUPAC9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Nc1ccc([N+](=O)[O-])cc1-3
InChIInChI=1S/C25H18BrN5O5/c1-28-22-19(24(32)29(2)25(28)33)21(13-6-4-3-5-7-13)30-16-12-14(31(34)35)8-9-15(16)27-20(23(22)30)17-10-11-18(26)36-17/h3-12,20,27H,1-2H3
InChIKeyGTHCSYYBUUCKLJ-UHFFFAOYSA-N
MW548.35 g/mol
LogP4.47
Rot. Bonds3

About 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 53391743) has the molecular formula C25H18BrN5O5 and a molecular weight of 548.35 g/mol. Its IUPAC name is 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
PubChem CID53391743
Molecular FormulaC25H18BrN5O5
Molecular Weight548.35 g/mol
Exact Mass547.05
IUPAC Name9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Nc1ccc([N+](=O)[O-])cc1-3
InChIInChI=1S/C25H18BrN5O5/c1-28-22-19(24(32)29(2)25(28)33)21(13-6-4-3-5-7-13)30-16-12-14(31(34)35)8-9-15(16)27-20(23(22)30)17-10-11-18(26)36-17/h3-12,20,27H,1-2H3
InChIKeyGTHCSYYBUUCKLJ-UHFFFAOYSA-N
XLogP4.47
TPSA117.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 53391743) is 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Nc1ccc([N+](=O)[O-])cc1-3.
What is the InChIKey of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The InChIKey is GTHCSYYBUUCKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O5/c1-28-22-19(24(32)29(2)25(28)33)21(13-6-4-3-5-7-13)30-16-12-14(31(34)35)8-9-15(16)27-20(23(22)30)17-10-11-18(26)36-17/h3-12,20,27H,1-2H3.
What are the key properties of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 548.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 53391743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).