6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene

C56H47BN2S2 — CID 174142343

About 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene

6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene (PubChem CID 174142343) has the molecular formula C56H47BN2S2 and a molecular weight of 822.95 g/mol. Its IUPAC name is 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene.

Molecular Properties

• Compound Name: 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
• PubChem CID: 174142343
• Molecular Formula: C56H47BN2S2
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.33
• IUPAC Name: 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
• SMILES: c1ccc2c(c1)Sc1cccc3c1N2c1c2c(cc4c1sc1ccccc14)-c1cc(C45CCC6CC(CC6C4)C5)cc4c5cc(C67CCC8CC(CC8C6)C7)ccc5n(c14)B32
• InChI: InChI=1S/C56H47BN2S2/c1-3-9-47-38(6-1)43-25-40-42-24-37(56-17-15-33-19-31(27-56)21-35(33)29-56)23-41-39-22-36(55-16-14-32-18-30(26-55)20-34(32)28-55)12-13-45(39)59(51(41)42)57-44-7-5-11-49-52(44)58(53(50(40)57)54(43)61-47)46-8-2-4-10-48(46)60-49/h1-13,22-25,30-35H,14-21,26-29H2
• InChIKey: UNCMZLSOCPHKIP-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	13.98
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 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?

The IUPAC name of 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene (CID 174142343) is 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene.

What is the SMILES notation for 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?

The canonical SMILES for 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene is c1ccc2c(c1)Sc1cccc3c1N2c1c2c(cc4c1sc1ccccc14)-c1cc(C45CCC6CC(CC6C4)C5)cc4c5cc(C67CCC8CC(CC8C6)C7)ccc5n(c14)B32.

What is the InChIKey of 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?

The InChIKey is UNCMZLSOCPHKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2S2/c1-3-9-47-38(6-1)43-25-40-42-24-37(56-17-15-33-19-31(27-56)21-35(33)29-56)23-41-39-22-36(55-16-14-32-18-30(26-55)20-34(32)28-55)12-13-45(39)59(51(41)42)57-44-7-5-11-49-52(44)58(53(50(40)57)54(43)61-47)46-8-2-4-10-48(46)60-49/h1-13,22-25,30-35H,14-21,26-29H2.

What are the key properties of 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?

6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene has a molecular weight of 822.95 g/mol, XLogP of 13.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene is sourced from PubChem (CID 174142343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).