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

C34H18B2N2S2 — CID 168775572

About 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

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 (PubChem CID 168775572) has the molecular formula C34H18B2N2S2 and a molecular weight of 540.29 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168775572
• Molecular Formula: C34H18B2N2S2
• Molecular Weight: 540.29 g/mol
• Exact Mass: 540.11
• IUPAC Name: 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
• SMILES: c1cc2c3c(c1)-c1cccc4ccn(c14)B3c1cc3c(cc1S2)Sc1cccc2c1B3n1ccc3cccc-2c31
• InChI: InChI=1S/C34H18B2N2S2/c1-5-19-13-15-37-33(19)23(9-1)21-7-3-11-27-31(21)35(37)25-17-26-30(18-29(25)39-27)40-28-12-4-8-22-24-10-2-6-20-14-16-38(34(20)24)36(26)32(22)28/h1-18H
• InChIKey: FKTIXHDSPKUTTF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.29
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1cc2c3c(c1)-c1cccc4ccn(c14)B3c1cc3c(cc1S2)Sc1cccc2c1B3n1ccc3cccc-2c31.

What is the InChIKey of 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?

The InChIKey is FKTIXHDSPKUTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18B2N2S2/c1-5-19-13-15-37-33(19)23(9-1)21-7-3-11-27-31(21)35(37)25-17-26-30(18-29(25)39-27)40-28-12-4-8-22-24-10-2-6-20-14-16-38(34(20)24)36(26)32(22)28/h1-18H.

What are the key properties of 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?

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 has a molecular weight of 540.29 g/mol, XLogP of 5.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168775572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).