3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide

C28H17BO2S — CID 169288225

IUPAC3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide
SMILESO=S1(=O)c2ccccc2B(c2ccccc2)c2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C28H17BO2S/c30-32(31)24-12-5-4-11-23(24)29(21-9-2-1-3-10-21)28-22-16-15-19-8-6-7-18-13-14-20(17-25(28)32)27(22)26(18)19/h1-17H
InChIKeyYDAZIQISVMUWOT-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.25
Rot. Bonds1

About 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide

3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide (PubChem CID 169288225) has the molecular formula C28H17BO2S and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide.

Molecular Properties

Compound Name3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide
PubChem CID169288225
Molecular FormulaC28H17BO2S
Molecular Weight428.32 g/mol
Exact Mass428.10
IUPAC Name3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide
SMILESO=S1(=O)c2ccccc2B(c2ccccc2)c2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C28H17BO2S/c30-32(31)24-12-5-4-11-23(24)29(21-9-2-1-3-10-21)28-22-16-15-19-8-6-7-18-13-14-20(17-25(28)32)27(22)26(18)19/h1-17H
InChIKeyYDAZIQISVMUWOT-UHFFFAOYSA-N
XLogP4.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide with MolForge

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Related Compounds

3-phenyl-16-(2-phenylphenyl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 169288378
11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
CID 153293308
N-methyl-10-phenyl-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaen-3-imine
CID 169288285
10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
CID 123766763
3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 169288284
15,23-diphenyl-3,35-diaza-15,23-diboradodecacyclo[19.19.2.13,10.124,28.02,16.04,9.018,41.022,36.029,34.038,42.014,44.035,43]tetratetraconta-1,4,6,8,10,12,14(44),16,18(41),19,21(42),22(36),24(43),25,27,29,31,33,37,39-icosaene
CID 163981255
10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine
CID 169288167
5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
CID 170683879
10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide
CID 141388111
(2-aminopyren-1-yl)-phenylmethanone
CID 154364824
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-2-sila-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381435

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide?
The IUPAC name of 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide (CID 169288225) is 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide.
What is the SMILES notation for 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide?
The canonical SMILES for 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide is O=S1(=O)c2ccccc2B(c2ccccc2)c2c1cc1ccc3cccc4ccc2c1c34.
What is the InChIKey of 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide?
The InChIKey is YDAZIQISVMUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BO2S/c30-32(31)24-12-5-4-11-23(24)29(21-9-2-1-3-10-21)28-22-16-15-19-8-6-7-18-13-14-20(17-25(28)32)27(22)26(18)19/h1-17H.
What are the key properties of 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide?
3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide has a molecular weight of 428.32 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-10λ6-thia-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene 10,10-dioxide is sourced from PubChem (CID 169288225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).