2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

C34H20BNS3 — CID 140795745

IUPAC2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3sc4ccccc4c3N(c3ccc4sc5ccccc5c4c3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C34H20BNS3/c1-2-10-21(11-3-1)35-33-31(24-13-5-8-16-28(24)38-33)36(32-25-14-6-9-17-29(25)39-34(32)35)22-18-19-30-26(20-22)23-12-4-7-15-27(23)37-30/h1-20H
InChIKeyVHOUDDCABMBNJA-UHFFFAOYSA-N
MW549.55 g/mol
LogP8.78
Rot. Bonds2

About 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 140795745) has the molecular formula C34H20BNS3 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
PubChem CID140795745
Molecular FormulaC34H20BNS3
Molecular Weight549.55 g/mol
Exact Mass549.09
IUPAC Name2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3sc4ccccc4c3N(c3ccc4sc5ccccc5c4c3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C34H20BNS3/c1-2-10-21(11-3-1)35-33-31(24-13-5-8-16-28(24)38-33)36(32-25-14-6-9-17-29(25)39-34(32)35)22-18-19-30-26(20-22)23-12-4-7-15-27(23)37-30/h1-20H
InChIKeyVHOUDDCABMBNJA-UHFFFAOYSA-N
XLogP8.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene with MolForge

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Related Compounds

2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795665
2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene
CID 140795551
5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 147438274
14-triphenylen-1-yl-8-triphenylen-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
CID 171751273
2-dibenzofuran-3-yl-10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;10,12,14-triphenyl-2-triphenylen-2-yl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 161482498
25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene
CID 170519965
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
8,15-ditert-butyl-12-dibenzothiophen-2-yl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene
CID 176813575
11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene
CID 171740462
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene
CID 138602769
2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene
CID 142543981

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The IUPAC name of 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795745) is 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.
What is the SMILES notation for 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The canonical SMILES for 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(B2c3sc4ccccc4c3N(c3ccc4sc5ccccc5c4c3)c3c2sc2ccccc32)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The InChIKey is VHOUDDCABMBNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20BNS3/c1-2-10-21(11-3-1)35-33-31(24-13-5-8-16-28(24)38-33)36(32-25-14-6-9-17-29(25)39-34(32)35)22-18-19-30-26(20-22)23-12-4-7-15-27(23)37-30/h1-20H.
What are the key properties of 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 549.55 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 140795745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).