4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H15BrN6 — CID 135738639

IUPAC4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C16H15BrN6/c1-2-3-4-13-19-15-12(9-18-21-15)16-20-14(22-23(13)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,21)
InChIKeyZSWRTMDVMLUGQO-UHFFFAOYSA-N
MW371.24 g/mol
LogP3.77
Rot. Bonds4

About 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135738639) has the molecular formula C16H15BrN6 and a molecular weight of 371.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135738639
Molecular FormulaC16H15BrN6
Molecular Weight371.24 g/mol
Exact Mass370.05
IUPAC Name4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C16H15BrN6/c1-2-3-4-13-19-15-12(9-18-21-15)16-20-14(22-23(13)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,21)
InChIKeyZSWRTMDVMLUGQO-UHFFFAOYSA-N
XLogP3.77
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135738639) is 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCCc1nc2[nH]ncc2c2nc(-c3ccc(Br)cc3)nn12.
What is the InChIKey of 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is ZSWRTMDVMLUGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6/c1-2-3-4-13-19-15-12(9-18-21-15)16-20-14(22-23(13)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,21).
What are the key properties of 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 371.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7-butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135738639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).