17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene

C60H40B2N4S — CID 169298400

About 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene

17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene (PubChem CID 169298400) has the molecular formula C60H40B2N4S and a molecular weight of 870.70 g/mol. Its IUPAC name is 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene.

Molecular Properties

• Compound Name: 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
• PubChem CID: 169298400
• Molecular Formula: C60H40B2N4S
• Molecular Weight: 870.70 g/mol
• Exact Mass: 870.32
• IUPAC Name: 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
• SMILES: Cc1sc(C)c2c1N1c3cccc4c3B(c3cc(-c5ccccc5)ccc3N4c3ccccc3)c3ccc4c(c31)N2c1cccc2c1B4c1ccc(-c3ccccc3)cc1N2c1ccccc1
• InChI: InChI=1S/C60H40B2N4S/c1-37-57-58(38(2)67-37)66-53-28-15-25-50-56(53)62(48-35-41(39-17-7-3-8-18-39)30-34-49(48)63(50)43-21-11-5-12-22-43)47-33-32-46-59(60(47)66)65(57)52-27-16-26-51-55(52)61(46)45-31-29-42(40-19-9-4-10-20-40)36-54(45)64(51)44-23-13-6-14-24-44/h3-36H,1-2H3
• InChIKey: NMFREEUNGQLKMC-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.70
LogP ≤ 5	12.18
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 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The IUPAC name of 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene (CID 169298400) is 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene.

What is the SMILES notation for 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The canonical SMILES for 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene is Cc1sc(C)c2c1N1c3cccc4c3B(c3cc(-c5ccccc5)ccc3N4c3ccccc3)c3ccc4c(c31)N2c1cccc2c1B4c1ccc(-c3ccccc3)cc1N2c1ccccc1.

What is the InChIKey of 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The InChIKey is NMFREEUNGQLKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40B2N4S/c1-37-57-58(38(2)67-37)66-53-28-15-25-50-56(53)62(48-35-41(39-17-7-3-8-18-39)30-34-49(48)63(50)43-21-11-5-12-22-43)47-33-32-46-59(60(47)66)65(57)52-27-16-26-51-55(52)61(46)45-31-29-42(40-19-9-4-10-20-40)36-54(45)64(51)44-23-13-6-14-24-44/h3-36H,1-2H3.

What are the key properties of 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene has a molecular weight of 870.70 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene is sourced from PubChem (CID 169298400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).