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

C26H19BrN2S2 — CID 127051001

IUPAC13-(4-bromophenyl)-11-(4-methylphenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESCc1ccc(C2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2SC3)cc1
InChIInChI=1S/C26H19BrN2S2/c1-16-6-8-18(9-7-16)25-21-14-30-23-5-3-2-4-20(23)24(21)28-26-29(25)22(15-31-26)17-10-12-19(27)13-11-17/h2-13,15,25H,14H2,1H3
InChIKeyQQQOSHTYMYWBNI-UHFFFAOYSA-N
MW503.49 g/mol
LogP7.73
Rot. Bonds2

About 13-(4-bromophenyl)-11-(4-methylphenyl)-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-methylphenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (PubChem CID 127051001) has the molecular formula C26H19BrN2S2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 13-(4-bromophenyl)-11-(4-methylphenyl)-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-methylphenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
PubChem CID127051001
Molecular FormulaC26H19BrN2S2
Molecular Weight503.49 g/mol
Exact Mass502.02
IUPAC Name13-(4-bromophenyl)-11-(4-methylphenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESCc1ccc(C2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2SC3)cc1
InChIInChI=1S/C26H19BrN2S2/c1-16-6-8-18(9-7-16)25-21-14-30-23-5-3-2-4-20(23)24(21)28-26-29(25)22(15-31-26)17-10-12-19(27)13-11-17/h2-13,15,25H,14H2,1H3
InChIKeyQQQOSHTYMYWBNI-UHFFFAOYSA-N
XLogP7.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-bromophenyl)-11-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (CID 127051001) is 13-(4-bromophenyl)-11-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is Cc1ccc(C2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2SC3)cc1.
What is the InChIKey of 13-(4-bromophenyl)-11-(4-methylphenyl)-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 QQQOSHTYMYWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2S2/c1-16-6-8-18(9-7-16)25-21-14-30-23-5-3-2-4-20(23)24(21)28-26-29(25)22(15-31-26)17-10-12-19(27)13-11-17/h2-13,15,25H,14H2,1H3.
What are the key properties of 13-(4-bromophenyl)-11-(4-methylphenyl)-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-methylphenyl)-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 503.49 g/mol, XLogP of 7.73, 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-methylphenyl)-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 127051001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).