20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene

C28H14B2N2S2 — CID 168776105

IUPAC20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene
SMILESc1ccc2c(c1)Sc1cc3c4c5c1B2n1ccc2cc6ccn(c6c-5c21)B4c1ccccc1S3
InChIInChI=1S/C28H14B2N2S2/c1-3-7-19-17(5-1)29-25-21(33-19)14-22-26-23(25)24-27-15(9-11-31(27)29)13-16-10-12-32(28(16)24)30(26)18-6-2-4-8-20(18)34-22/h1-14H
InChIKeyDIGURGMBAPDOFG-UHFFFAOYSA-N
MW464.19 g/mol
LogP4.13
Rot. Bonds

About 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene

20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene (PubChem CID 168776105) has the molecular formula C28H14B2N2S2 and a molecular weight of 464.19 g/mol. Its IUPAC name is 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene.

Molecular Properties

Compound Name20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene
PubChem CID168776105
Molecular FormulaC28H14B2N2S2
Molecular Weight464.19 g/mol
Exact Mass464.08
IUPAC Name20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene
SMILESc1ccc2c(c1)Sc1cc3c4c5c1B2n1ccc2cc6ccn(c6c-5c21)B4c1ccccc1S3
InChIInChI=1S/C28H14B2N2S2/c1-3-7-19-17(5-1)29-25-21(33-19)14-22-26-23(25)24-27-15(9-11-31(27)29)13-16-10-12-32(28(16)24)30(26)18-6-2-4-8-20(18)34-22/h1-14H
InChIKeyDIGURGMBAPDOFG-UHFFFAOYSA-N
XLogP4.13
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene with MolForge

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Related Compounds

19,23-dithia-6,36-diaza-1,5-diboraundecacyclo[22.12.1.15,14.16,9.129,33.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,7,9(40),10,12,14(39),15,17,20,24,26,28(37),29,31,33(38),34-heptadecaene
CID 168775572
28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene
CID 166527847
benzo[b]thianthrene
CID 19906774
7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene
CID 168776114
CID 11485220
CID 11485220
9-[6-carbazol-9-yl-2-(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)pyrimidin-4-yl]carbazole
CID 157113606
2-[3-[3-(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)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 153293369
3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene
CID 168775749
15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene
CID 168775598
CID 160621349
CID 160621349
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
2-(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)pyrazine
CID 156655228

Frequently Asked Questions

What is the IUPAC name of 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene?
The IUPAC name of 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene (CID 168776105) is 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene.
What is the SMILES notation for 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene?
The canonical SMILES for 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene is c1ccc2c(c1)Sc1cc3c4c5c1B2n1ccc2cc6ccn(c6c-5c21)B4c1ccccc1S3.
What is the InChIKey of 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene?
The InChIKey is DIGURGMBAPDOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14B2N2S2/c1-3-7-19-17(5-1)29-25-21(33-19)14-22-26-23(25)24-27-15(9-11-31(27)29)13-16-10-12-32(28(16)24)30(26)18-6-2-4-8-20(18)34-22/h1-14H.
What are the key properties of 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene?
20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene has a molecular weight of 464.19 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20,24-dithia-4,12-diaza-13,31-diboradecacyclo[19.11.1.12,9.03,7.04,31.013,33.014,19.023,32.025,30.012,34]tetratriaconta-1(32),2,5,7,9(34),10,14,16,18,21(33),22,25,27,29-tetradecaene is sourced from PubChem (CID 168776105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).