39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene

C53H29BN2S — CID 176826056

About 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene

39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene (PubChem CID 176826056) has the molecular formula C53H29BN2S and a molecular weight of 736.71 g/mol. Its IUPAC name is 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene.

Molecular Properties

• Compound Name: 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene
• PubChem CID: 176826056
• Molecular Formula: C53H29BN2S
• Molecular Weight: 736.71 g/mol
• Exact Mass: 736.21
• IUPAC Name: 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene
• SMILES: Cc1cc2c3c(c1)-n1c4ccc5cccc6c5c4c4c5c(cc(c41)B3c1cc(-c3ccccc3)cc3c4cc(-c7ccccc7)ccc4n-2c13)sc1cccc-6c15
• InChI: InChI=1S/C53H29BN2S/c1-28-22-42-51-43(23-28)56-41-21-18-31-14-8-15-34-35-16-9-17-44-47(35)49-45(57-44)27-39(53(56)50(49)48(41)46(31)34)54(51)38-26-33(30-12-6-3-7-13-30)25-37-36-24-32(29-10-4-2-5-11-29)19-20-40(36)55(42)52(37)38/h2-27H,1H3
• InChIKey: AQTUYGJAYFBRAJ-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.71
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene?

The IUPAC name of 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene (CID 176826056) is 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene.

What is the SMILES notation for 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene?

The canonical SMILES for 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene is Cc1cc2c3c(c1)-n1c4ccc5cccc6c5c4c4c5c(cc(c41)B3c1cc(-c3ccccc3)cc3c4cc(-c7ccccc7)ccc4n-2c13)sc1cccc-6c15.

What is the InChIKey of 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene?

The InChIKey is AQTUYGJAYFBRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29BN2S/c1-28-22-42-51-43(23-28)56-41-21-18-31-14-8-15-34-35-16-9-17-44-47(35)49-45(57-44)27-39(53(56)50(49)48(41)46(31)34)54(51)38-26-33(30-12-6-3-7-13-30)25-37-36-24-32(29-10-4-2-5-11-29)19-20-40(36)55(42)52(37)38/h2-27H,1H3.

What are the key properties of 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene?

39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene has a molecular weight of 736.71 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 39-methyl-27,32-diphenyl-20-thia-1,36-diaza-24-boratridecacyclo[21.18.1.124,37.125,29.02,11.05,10.09,15.012,42.013,21.014,19.030,35.036,44.041,43]tetratetraconta-2(11),3,5(10),6,8,12(42),13(21),14,16,18,22,25,27,29(44),30(35),31,33,37(43),38,40-icosaene is sourced from PubChem (CID 176826056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).