20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene

C47H30B2N4S — CID 174069339

About 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene

20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene (PubChem CID 174069339) has the molecular formula C47H30B2N4S and a molecular weight of 704.48 g/mol. Its IUPAC name is 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene.

Molecular Properties

• Compound Name: 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene
• PubChem CID: 174069339
• Molecular Formula: C47H30B2N4S
• Molecular Weight: 704.48 g/mol
• Exact Mass: 704.24
• IUPAC Name: 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene
• SMILES: CSc1cc2c(c3c1B1c4c(cccc4N3c3ccccc3)-c3cccc4ccn1c34)B1c3c(cccc3N2c2ccccc2)-c2cccc3ccn1c23
• InChI: InChI=1S/C47H30B2N4S/c1-54-40-28-39-43(48-41-33(35-20-8-12-29-24-26-50(48)45(29)35)18-10-22-37(41)52(39)31-14-4-2-5-15-31)47-44(40)49-42-34(36-21-9-13-30-25-27-51(49)46(30)36)19-11-23-38(42)53(47)32-16-6-3-7-17-32/h2-28H,1H3
• InChIKey: ZPOLDGNHNVDDCC-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.48
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene?

The IUPAC name of 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene (CID 174069339) is 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene.

What is the SMILES notation for 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene?

The canonical SMILES for 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene is CSc1cc2c(c3c1B1c4c(cccc4N3c3ccccc3)-c3cccc4ccn1c34)B1c3c(cccc3N2c2ccccc2)-c2cccc3ccn1c23.

What is the InChIKey of 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene?

The InChIKey is ZPOLDGNHNVDDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30B2N4S/c1-54-40-28-39-43(48-41-33(35-20-8-12-29-24-26-50(48)45(29)35)18-10-22-37(41)52(39)31-14-4-2-5-15-31)47-44(40)49-42-34(36-21-9-13-30-25-27-51(49)46(30)36)19-11-23-38(42)53(47)32-16-6-3-7-17-32/h2-28H,1H3.

What are the key properties of 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene?

20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene has a molecular weight of 704.48 g/mol, XLogP of 9.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-methylsulfanyl-4,23-diphenyl-4,17,23,36-tetraza-1,18-diboraundecacyclo[22.12.1.15,9.110,14.129,33.02,22.03,19.028,37.017,39.018,40.036,38]tetraconta-2,5,7,9(40),10,12,14(39),15,19,21,24,26,28(37),29,31,33(38),34-heptadecaene is sourced from PubChem (CID 174069339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).