8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene

C32H22BN3S — CID 164806713

IUPAC8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
SMILES[2H]C([2H])([2H])c1cnc2sc3c(c2c1)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C32H22BN3S/c1-21-19-24-30-31(37-32(24)34-20-21)33-25-15-8-9-16-26(25)35(22-11-4-2-5-12-22)27-17-10-18-28(29(27)33)36(30)23-13-6-3-7-14-23/h2-20H,1H3/i1D3
InChIKeyDOBGBEQUKYYUTB-FIBGUPNXSA-N
MW494.45 g/mol
LogP6.69
Rot. Bonds3

About 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene

8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 164806713) has the molecular formula C32H22BN3S and a molecular weight of 494.45 g/mol. Its IUPAC name is 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
PubChem CID164806713
Molecular FormulaC32H22BN3S
Molecular Weight494.45 g/mol
Exact Mass494.18
IUPAC Name8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
SMILES[2H]C([2H])([2H])c1cnc2sc3c(c2c1)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C32H22BN3S/c1-21-19-24-30-31(37-32(24)34-20-21)33-25-15-8-9-16-26(25)35(22-11-4-2-5-12-22)27-17-10-18-28(29(27)33)36(30)23-13-6-3-7-14-23/h2-20H,1H3/i1D3
InChIKeyDOBGBEQUKYYUTB-FIBGUPNXSA-N
XLogP6.69
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene 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-22-thia-8,14,19-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
CID 176651723
15,21-diphenyl-8-(trideuteriomethyl)-4-oxa-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16,18,20(28),22,24,26-dodecaene;7-methyl-15,21-diphenyl-4-oxa-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16,18,20(28),22,24,26-dodecaene;5-methyl-15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22,24,26-dodecaene;5-methyl-15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 165006220
15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803556
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
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
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
29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene
CID 168794338
12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene
CID 169046014
15,21-diphenyl-11-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164806719
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
9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
CID 162739406

Frequently Asked Questions

What is the IUPAC name of 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
The IUPAC name of 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene (CID 164806713) is 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene.
What is the SMILES notation for 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
The canonical SMILES for 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene is [2H]C([2H])([2H])c1cnc2sc3c(c2c1)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
The InChIKey is DOBGBEQUKYYUTB-FIBGUPNXSA-N. The full InChI is InChI=1S/C32H22BN3S/c1-21-19-24-30-31(37-32(24)34-20-21)33-25-15-8-9-16-26(25)35(22-11-4-2-5-12-22)27-17-10-18-28(29(27)33)36(30)23-13-6-3-7-14-23/h2-20H,1H3/i1D3.
What are the key properties of 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 494.45 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 164806713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).