9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione

C18H12BrN5O2 — CID 45258395

IUPAC9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Br)cc1)c1c(ccc3[nH]ncc13)N2
InChIInChI=1S/C18H12BrN5O2/c19-9-3-1-8(2-4-9)13-14-10-7-20-24-11(10)5-6-12(14)21-16-15(13)17(25)23-18(26)22-16/h1-7,13H,(H,20,24)(H3,21,22,23,25,26)
InChIKeyUWXSQJXMBHQYLG-UHFFFAOYSA-N
MW410.23 g/mol
LogP2.94
Rot. Bonds1

About 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione

9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione (PubChem CID 45258395) has the molecular formula C18H12BrN5O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione.

Molecular Properties

Compound Name9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione
PubChem CID45258395
Molecular FormulaC18H12BrN5O2
Molecular Weight410.23 g/mol
Exact Mass409.02
IUPAC Name9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Br)cc1)c1c(ccc3[nH]ncc13)N2
InChIInChI=1S/C18H12BrN5O2/c19-9-3-1-8(2-4-9)13-14-10-7-20-24-11(10)5-6-12(14)21-16-15(13)17(25)23-18(26)22-16/h1-7,13H,(H,20,24)(H3,21,22,23,25,26)
InChIKeyUWXSQJXMBHQYLG-UHFFFAOYSA-N
XLogP2.94
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
The IUPAC name of 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione (CID 45258395) is 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione.
What is the SMILES notation for 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
The canonical SMILES for 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione is O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Br)cc1)c1c(ccc3[nH]ncc13)N2.
What is the InChIKey of 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
The InChIKey is UWXSQJXMBHQYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O2/c19-9-3-1-8(2-4-9)13-14-10-7-20-24-11(10)5-6-12(14)21-16-15(13)17(25)23-18(26)22-16/h1-7,13H,(H,20,24)(H3,21,22,23,25,26).
What are the key properties of 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione has a molecular weight of 410.23 g/mol, XLogP of 2.94, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione is sourced from PubChem (CID 45258395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).