22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide

C30H19B2NO2S — CID 166568297

IUPAC22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide
SMILESO=S1(=O)c2ccccc2B2c3cccc4c3B(c3ccccc3N4c3ccccc3)c3cccc1c32
InChIInChI=1S/C30H19B2NO2S/c34-36(35)27-18-7-5-13-22(27)32-23-14-8-17-26-29(23)31(24-15-9-19-28(36)30(24)32)21-12-4-6-16-25(21)33(26)20-10-2-1-3-11-20/h1-19H
InChIKeyOXQKYEGTDWDCCC-UHFFFAOYSA-N
MW479.18 g/mol
LogP1.96
Rot. Bonds1

About 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide

22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide (PubChem CID 166568297) has the molecular formula C30H19B2NO2S and a molecular weight of 479.18 g/mol. Its IUPAC name is 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide.

Molecular Properties

Compound Name22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide
PubChem CID166568297
Molecular FormulaC30H19B2NO2S
Molecular Weight479.18 g/mol
Exact Mass479.13
IUPAC Name22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide
SMILESO=S1(=O)c2ccccc2B2c3cccc4c3B(c3ccccc3N4c3ccccc3)c3cccc1c32
InChIInChI=1S/C30H19B2NO2S/c34-36(35)27-18-7-5-13-22(27)32-23-14-8-17-26-29(23)31(24-15-9-19-28(36)30(24)32)21-12-4-6-16-25(21)33(26)20-10-2-1-3-11-20/h1-19H
InChIKeyOXQKYEGTDWDCCC-UHFFFAOYSA-N
XLogP1.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,14-diphenyl-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 162505107
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane
CID 163412714
triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane
CID 171767026
18,22-bis(4-methylphenyl)-12,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941
3-methyl-5-(2-methylphenyl)-12,16,22-triphenyl-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 174110828
11-fluoro-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168836129
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
8,14-diphenyl-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;8-phenyl-14-(2-phenylphenyl)-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 160796704
8,14-diphenyl-11-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123824531

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide?
The IUPAC name of 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide (CID 166568297) is 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide.
What is the SMILES notation for 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide?
The canonical SMILES for 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide is O=S1(=O)c2ccccc2B2c3cccc4c3B(c3ccccc3N4c3ccccc3)c3cccc1c32.
What is the InChIKey of 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide?
The InChIKey is OXQKYEGTDWDCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19B2NO2S/c34-36(35)27-18-7-5-13-22(27)32-23-14-8-17-26-29(23)31(24-15-9-19-28(36)30(24)32)21-12-4-6-16-25(21)33(26)20-10-2-1-3-11-20/h1-19H.
What are the key properties of 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide?
22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide has a molecular weight of 479.18 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide is sourced from PubChem (CID 166568297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).