10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C21H15Br2N3S2 — CID 4148158

IUPAC10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1ncnc2sc3c(c12)CC(c1ccc(Br)cc1)SC3c1ccc(Br)cc1
InChIInChI=1S/C21H15Br2N3S2/c22-13-5-1-11(2-6-13)16-9-15-17-20(24)25-10-26-21(17)28-19(15)18(27-16)12-3-7-14(23)8-4-12/h1-8,10,16,18H,9H2,(H2,24,25,26)
InChIKeyDOJSKNXJDYQWRX-UHFFFAOYSA-N
MW533.31 g/mol
LogP6.92
Rot. Bonds2

About 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 4148158) has the molecular formula C21H15Br2N3S2 and a molecular weight of 533.31 g/mol. Its IUPAC name is 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID4148158
Molecular FormulaC21H15Br2N3S2
Molecular Weight533.31 g/mol
Exact Mass530.91
IUPAC Name10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1ncnc2sc3c(c12)CC(c1ccc(Br)cc1)SC3c1ccc(Br)cc1
InChIInChI=1S/C21H15Br2N3S2/c22-13-5-1-11(2-6-13)16-9-15-17-20(24)25-10-26-21(17)28-19(15)18(27-16)12-3-7-14(23)8-4-12/h1-8,10,16,18H,9H2,(H2,24,25,26)
InChIKeyDOJSKNXJDYQWRX-UHFFFAOYSA-N
XLogP6.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.31
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 4148158) is 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is Nc1ncnc2sc3c(c12)CC(c1ccc(Br)cc1)SC3c1ccc(Br)cc1.
What is the InChIKey of 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is DOJSKNXJDYQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2N3S2/c22-13-5-1-11(2-6-13)16-9-15-17-20(24)25-10-26-21(17)28-19(15)18(27-16)12-3-7-14(23)8-4-12/h1-8,10,16,18H,9H2,(H2,24,25,26).
What are the key properties of 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 533.31 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 4148158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).