9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene

C25H14BN3S — CID 166586890

IUPAC9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene
SMILESc1ccc2c(c1)Sc1cccc3c1B2c1cccc2c1n-3c1nc3ccccc3n21
InChIInChI=1S/C25H14BN3S/c1-4-13-21-15(7-1)26-16-8-5-12-20-24(16)29(19-11-6-14-22(30-21)23(19)26)25-27-17-9-2-3-10-18(17)28(20)25/h1-14H
InChIKeyUFGQAHSAMGRIMA-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.73
Rot. Bonds

About 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene

9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene (PubChem CID 166586890) has the molecular formula C25H14BN3S and a molecular weight of 399.29 g/mol. Its IUPAC name is 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene.

Molecular Properties

Compound Name9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene
PubChem CID166586890
Molecular FormulaC25H14BN3S
Molecular Weight399.29 g/mol
Exact Mass399.10
IUPAC Name9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene
SMILESc1ccc2c(c1)Sc1cccc3c1B2c1cccc2c1n-3c1nc3ccccc3n21
InChIInChI=1S/C25H14BN3S/c1-4-13-21-15(7-1)26-16-8-5-12-20-24(16)29(19-11-6-14-22(30-21)23(19)26)25-27-17-9-2-3-10-18(17)28(20)25/h1-14H
InChIKeyUFGQAHSAMGRIMA-UHFFFAOYSA-N
XLogP3.73
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene 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

7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
CID 177109471
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-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 160682530
5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034919
3-carbazol-9-yl-9-(3-carbazol-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 159702587
6,11-di(carbazol-9-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034916
13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine
CID 160798022
24-tert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034846
CID 174141767
CID 174141767
14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine
CID 157456802
5-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 163760513
23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157389739

Frequently Asked Questions

What is the IUPAC name of 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene?
The IUPAC name of 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene (CID 166586890) is 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene.
What is the SMILES notation for 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene?
The canonical SMILES for 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene is c1ccc2c(c1)Sc1cccc3c1B2c1cccc2c1n-3c1nc3ccccc3n21.
What is the InChIKey of 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene?
The InChIKey is UFGQAHSAMGRIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BN3S/c1-4-13-21-15(7-1)26-16-8-5-12-20-24(16)29(19-11-6-14-22(30-21)23(19)26)25-27-17-9-2-3-10-18(17)28(20)25/h1-14H.
What are the key properties of 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene?
9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene has a molecular weight of 399.29 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene is sourced from PubChem (CID 166586890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).