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

C25H17BrN2S2 — CID 127051890

IUPAC13-(4-bromophenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESBrc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccccc4)N23)cc1
InChIInChI=1S/C25H17BrN2S2/c26-18-12-10-16(11-13-18)21-15-30-25-27-23-19-8-4-5-9-22(19)29-14-20(23)24(28(21)25)17-6-2-1-3-7-17/h1-13,15,24H,14H2
InChIKeyCGRCUFAOBDSJHA-UHFFFAOYSA-N
MW489.46 g/mol
LogP7.42
Rot. Bonds2

About 13-(4-bromophenyl)-11-phenyl-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-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (PubChem CID 127051890) has the molecular formula C25H17BrN2S2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 13-(4-bromophenyl)-11-phenyl-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-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
PubChem CID127051890
Molecular FormulaC25H17BrN2S2
Molecular Weight489.46 g/mol
Exact Mass488.00
IUPAC Name13-(4-bromophenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESBrc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccccc4)N23)cc1
InChIInChI=1S/C25H17BrN2S2/c26-18-12-10-16(11-13-18)21-15-30-25-27-23-19-8-4-5-9-22(19)29-14-20(23)24(28(21)25)17-6-2-1-3-7-17/h1-13,15,24H,14H2
InChIKeyCGRCUFAOBDSJHA-UHFFFAOYSA-N
XLogP7.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-bromophenyl)-11-phenyl-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-phenyl-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-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (CID 127051890) is 13-(4-bromophenyl)-11-phenyl-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-phenyl-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-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is Brc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccccc4)N23)cc1.
What is the InChIKey of 13-(4-bromophenyl)-11-phenyl-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 CGRCUFAOBDSJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2S2/c26-18-12-10-16(11-13-18)21-15-30-25-27-23-19-8-4-5-9-22(19)29-14-20(23)24(28(21)25)17-6-2-1-3-7-17/h1-13,15,24H,14H2.
What are the key properties of 13-(4-bromophenyl)-11-phenyl-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-phenyl-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 489.46 g/mol, XLogP of 7.42, 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-phenyl-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 127051890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).