13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

C25H16BrClN2S2 — CID 127051000

IUPAC13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESClc1ccc(C2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2SC3)cc1
InChIInChI=1S/C25H16BrClN2S2/c26-17-9-5-15(6-10-17)21-14-31-25-28-23-19-3-1-2-4-22(19)30-13-20(23)24(29(21)25)16-7-11-18(27)12-8-16/h1-12,14,24H,13H2
InChIKeyVUTWRBIUVRAQCA-UHFFFAOYSA-N
MW523.91 g/mol
LogP8.08
Rot. Bonds2

About 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (PubChem CID 127051000) has the molecular formula C25H16BrClN2S2 and a molecular weight of 523.91 g/mol. Its IUPAC name is 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.

Molecular Properties

Compound Name13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
PubChem CID127051000
Molecular FormulaC25H16BrClN2S2
Molecular Weight523.91 g/mol
Exact Mass521.96
IUPAC Name13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESClc1ccc(C2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2SC3)cc1
InChIInChI=1S/C25H16BrClN2S2/c26-17-9-5-15(6-10-17)21-14-31-25-28-23-19-3-1-2-4-22(19)30-13-20(23)24(29(21)25)16-7-11-18(27)12-8-16/h1-12,14,24H,13H2
InChIKeyVUTWRBIUVRAQCA-UHFFFAOYSA-N
XLogP8.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The IUPAC name of 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (CID 127051000) is 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.
What is the SMILES notation for 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The canonical SMILES for 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is Clc1ccc(C2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2SC3)cc1.
What is the InChIKey of 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The InChIKey is VUTWRBIUVRAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClN2S2/c26-17-9-5-15(6-10-17)21-14-31-25-28-23-19-3-1-2-4-22(19)30-13-20(23)24(29(21)25)16-7-11-18(27)12-8-16/h1-12,14,24H,13H2.
What are the key properties of 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene has a molecular weight of 523.91 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-bromophenyl)-11-(4-chlorophenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is sourced from PubChem (CID 127051000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).