5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene

C18H10Br2N6 — CID 16736652

IUPAC5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
SMILESBrc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(Br)cc4)n23)cc1
InChIInChI=1S/C18H10Br2N6/c19-13-5-1-11(2-6-13)16-22-24-18-25(16)10-9-15-21-23-17(26(15)18)12-3-7-14(20)8-4-12/h1-10H
InChIKeyVEBIMHWTNUHWGD-UHFFFAOYSA-N
MW470.13 g/mol
LogP4.63
Rot. Bonds2

About 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene

5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene (PubChem CID 16736652) has the molecular formula C18H10Br2N6 and a molecular weight of 470.13 g/mol. Its IUPAC name is 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene.

Molecular Properties

Compound Name5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
PubChem CID16736652
Molecular FormulaC18H10Br2N6
Molecular Weight470.13 g/mol
Exact Mass467.93
IUPAC Name5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
SMILESBrc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(Br)cc4)n23)cc1
InChIInChI=1S/C18H10Br2N6/c19-13-5-1-11(2-6-13)16-22-24-18-25(16)10-9-15-21-23-17(26(15)18)12-3-7-14(20)8-4-12/h1-10H
InChIKeyVEBIMHWTNUHWGD-UHFFFAOYSA-N
XLogP4.63
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.13
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The IUPAC name of 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene (CID 16736652) is 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene.
What is the SMILES notation for 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The canonical SMILES for 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene is Brc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(Br)cc4)n23)cc1.
What is the InChIKey of 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The InChIKey is VEBIMHWTNUHWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2N6/c19-13-5-1-11(2-6-13)16-22-24-18-25(16)10-9-15-21-23-17(26(15)18)12-3-7-14(20)8-4-12/h1-10H.
What are the key properties of 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene has a molecular weight of 470.13 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(4-bromophenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene is sourced from PubChem (CID 16736652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).