14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene

C27H16BN3S2 — CID 153430635

IUPAC14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene
SMILESc1cnc2c(c1)B1N(c3ccccc3N1c1cccc3c1sc1ccccc13)c1sccc1-2
InChIInChI=1S/C27H16BN3S2/c1-4-13-24-17(7-1)18-8-5-12-23(26(18)33-24)30-21-10-2-3-11-22(21)31-27-19(14-16-32-27)25-20(28(30)31)9-6-15-29-25/h1-16H
InChIKeyAQXFMCYQOJLATG-UHFFFAOYSA-N
MW457.39 g/mol
LogP7.18
Rot. Bonds1

About 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene

14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene (PubChem CID 153430635) has the molecular formula C27H16BN3S2 and a molecular weight of 457.39 g/mol. Its IUPAC name is 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene.

Molecular Properties

Compound Name14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene
PubChem CID153430635
Molecular FormulaC27H16BN3S2
Molecular Weight457.39 g/mol
Exact Mass457.09
IUPAC Name14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene
SMILESc1cnc2c(c1)B1N(c3ccccc3N1c1cccc3c1sc1ccccc13)c1sccc1-2
InChIInChI=1S/C27H16BN3S2/c1-4-13-24-17(7-1)18-8-5-12-23(26(18)33-24)30-21-10-2-3-11-22(21)31-27-19(14-16-32-27)25-20(28(30)31)9-6-15-29-25/h1-16H
InChIKeyAQXFMCYQOJLATG-UHFFFAOYSA-N
XLogP7.18
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene with MolForge

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Related Compounds

21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640281
1-[2-(2-carbazol-9-ylphenyl)-3-pyridinyl]-[1]benzothiolo[2,3-c]pyridine
CID 155101082
8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317149
21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
CID 163476332
1-dibenzothiophen-4-yl-4-(1-dibenzothiophen-4-yl-4-pyridinylidene)pyridine
CID 118952300
14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene
CID 153430655
9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 138639291
6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 134428777
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
1,3-di(dibenzothiophen-4-yl)-2-[1,3-di(dibenzothiophen-4-yl)imidazolidin-2-ylidene]imidazolidine
CID 118133826
8,15-dithia-3-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16,18,20,22-undecaene
CID 145354069
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205

Frequently Asked Questions

What is the IUPAC name of 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene?
The IUPAC name of 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene (CID 153430635) is 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene.
What is the SMILES notation for 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene?
The canonical SMILES for 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene is c1cnc2c(c1)B1N(c3ccccc3N1c1cccc3c1sc1ccccc13)c1sccc1-2.
What is the InChIKey of 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene?
The InChIKey is AQXFMCYQOJLATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BN3S2/c1-4-13-24-17(7-1)18-8-5-12-23(26(18)33-24)30-21-10-2-3-11-22(21)31-27-19(14-16-32-27)25-20(28(30)31)9-6-15-29-25/h1-16H.
What are the key properties of 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene?
14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene has a molecular weight of 457.39 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzothiophen-4-yl-3-thia-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),4,7(12),8,10,15,17,19-octaene is sourced from PubChem (CID 153430635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).