3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

C23H12Br2N2O — CID 134956566

IUPAC3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESBrc1ccc2c(c1)Oc1cc(Br)ccc1C21c2cccnc2-c2ncccc21
InChIInChI=1S/C23H12Br2N2O/c24-13-5-7-15-19(11-13)28-20-12-14(25)6-8-16(20)23(15)17-3-1-9-26-21(17)22-18(23)4-2-10-27-22/h1-12H
InChIKeySXBSXELTBLAVEP-UHFFFAOYSA-N
MW492.17 g/mol
LogP6.47
Rot. Bonds

About 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (PubChem CID 134956566) has the molecular formula C23H12Br2N2O and a molecular weight of 492.17 g/mol. Its IUPAC name is 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].

Molecular Properties

Compound Name3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
PubChem CID134956566
Molecular FormulaC23H12Br2N2O
Molecular Weight492.17 g/mol
Exact Mass489.93
IUPAC Name3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESBrc1ccc2c(c1)Oc1cc(Br)ccc1C21c2cccnc2-c2ncccc21
InChIInChI=1S/C23H12Br2N2O/c24-13-5-7-15-19(11-13)28-20-12-14(25)6-8-16(20)23(15)17-3-1-9-26-21(17)22-18(23)4-2-10-27-22/h1-12H
InChIKeySXBSXELTBLAVEP-UHFFFAOYSA-N
XLogP6.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.17
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The IUPAC name of 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (CID 134956566) is 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].
What is the SMILES notation for 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The canonical SMILES for 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is Brc1ccc2c(c1)Oc1cc(Br)ccc1C21c2cccnc2-c2ncccc21.
What is the InChIKey of 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The InChIKey is SXBSXELTBLAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Br2N2O/c24-13-5-7-15-19(11-13)28-20-12-14(25)6-8-16(20)23(15)17-3-1-9-26-21(17)22-18(23)4-2-10-27-22/h1-12H.
What are the key properties of 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] has a molecular weight of 492.17 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is sourced from PubChem (CID 134956566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).