13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C26H15BrN2S — CID 140910852

IUPAC13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESBrc1nc(-c2cccc(-c3ccccc3)c2)nc2c1sc1ccc3ccccc3c12
InChIInChI=1S/C26H15BrN2S/c27-25-24-23(22-20-12-5-4-9-17(20)13-14-21(22)30-24)28-26(29-25)19-11-6-10-18(15-19)16-7-2-1-3-8-16/h1-15H
InChIKeyDWGSDMWTDJOHFX-UHFFFAOYSA-N
MW467.39 g/mol
LogP8.09
Rot. Bonds2

About 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 140910852) has the molecular formula C26H15BrN2S and a molecular weight of 467.39 g/mol. Its IUPAC name is 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID140910852
Molecular FormulaC26H15BrN2S
Molecular Weight467.39 g/mol
Exact Mass466.01
IUPAC Name13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESBrc1nc(-c2cccc(-c3ccccc3)c2)nc2c1sc1ccc3ccccc3c12
InChIInChI=1S/C26H15BrN2S/c27-25-24-23(22-20-12-5-4-9-17(20)13-14-21(22)30-24)28-26(29-25)19-11-6-10-18(15-19)16-7-2-1-3-8-16/h1-15H
InChIKeyDWGSDMWTDJOHFX-UHFFFAOYSA-N
XLogP8.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

13-phenyl-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128966
15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128911
13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159260766
16-phenyl-14-(3-phenylphenyl)-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 129129165
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine
CID 162700587
2-(3,5-diphenylphenyl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-1,3,5-triazine
CID 163416255
7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
CID 154600957
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808507
2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614081
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430175

Frequently Asked Questions

What is the IUPAC name of 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 140910852) is 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Brc1nc(-c2cccc(-c3ccccc3)c2)nc2c1sc1ccc3ccccc3c12.
What is the InChIKey of 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is DWGSDMWTDJOHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrN2S/c27-25-24-23(22-20-12-5-4-9-17(20)13-14-21(22)30-24)28-26(29-25)19-11-6-10-18(15-19)16-7-2-1-3-8-16/h1-15H.
What are the key properties of 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 467.39 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 140910852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).