8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene

C52H34B2N4S2 — CID 174140747

About 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene

8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene (PubChem CID 174140747) has the molecular formula C52H34B2N4S2 and a molecular weight of 800.63 g/mol. Its IUPAC name is 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene.

Molecular Properties

• Compound Name: 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene
• PubChem CID: 174140747
• Molecular Formula: C52H34B2N4S2
• Molecular Weight: 800.63 g/mol
• Exact Mass: 800.24
• IUPAC Name: 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene
• SMILES: CSc1ccc2c(c1)N(c1ccccc1)c1cc3c4c5c(cc3c3c1B2n1ccc2cccc-3c21)N(c1ccccc1)c1cc(SC)ccc1B5n1ccc2cccc-4c21
• InChI: InChI=1S/C52H34B2N4S2/c1-59-35-19-21-41-43(27-35)57(33-13-5-3-6-14-33)45-29-39-40(47-37-17-9-11-31-23-25-55(51(31)37)53(41)49(45)47)30-46-50-48(39)38-18-10-12-32-24-26-56(52(32)38)54(50)42-22-20-36(60-2)28-44(42)58(46)34-15-7-4-8-16-34/h3-30H,1-2H3
• InChIKey: UNMTYPOFSSPFAI-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.63
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene?

The IUPAC name of 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene (CID 174140747) is 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene.

What is the SMILES notation for 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene?

The canonical SMILES for 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene is CSc1ccc2c(c1)N(c1ccccc1)c1cc3c4c5c(cc3c3c1B2n1ccc2cccc-3c21)N(c1ccccc1)c1cc(SC)ccc1B5n1ccc2cccc-4c21.

What is the InChIKey of 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene?

The InChIKey is UNMTYPOFSSPFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34B2N4S2/c1-59-35-19-21-41-43(27-35)57(33-13-5-3-6-14-33)45-29-39-40(47-37-17-9-11-31-23-25-55(51(31)37)53(41)49(45)47)30-46-50-48(39)38-18-10-12-32-24-26-56(52(32)38)54(50)42-22-20-36(60-2)28-44(42)58(46)34-15-7-4-8-16-34/h3-30H,1-2H3.

What are the key properties of 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene?

8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene has a molecular weight of 800.63 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,28-bis(methylsulfanyl)-5,25-diphenyl-5,13,25,33-tetraza-12,32-diboradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1(41),2,4(44),6(11),7,9,14,16(43),17,19,21,23,26(31),27,29,34,36(42),37,39-nonadecaene is sourced from PubChem (CID 174140747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).