9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine

C59H48BN3S — CID 174114828

About 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine

9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine (PubChem CID 174114828) has the molecular formula C59H48BN3S and a molecular weight of 841.93 g/mol. Its IUPAC name is 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine.

Molecular Properties

• Compound Name: 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine
• PubChem CID: 174114828
• Molecular Formula: C59H48BN3S
• Molecular Weight: 841.93 g/mol
• Exact Mass: 841.37
• IUPAC Name: 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine
• SMILES: CC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)B1c2c(c3ccccc3c3c5cc(N(c6ccccc6)c6ccccc6)ccc5n-4c23)-c2cccc3c2N1c1ccccc1C3(C)C
• InChI: InChI=1S/C59H48BN3S/c1-57(2)30-31-58(3,4)46-34-49-42(33-45(46)57)54-56(64-49)60-52-50(40-24-17-26-44-53(40)63(60)48-27-16-15-25-43(48)59(44,5)6)38-22-13-14-23-39(38)51-41-32-37(28-29-47(41)62(54)55(51)52)61(35-18-9-7-10-19-35)36-20-11-8-12-21-36/h7-29,32-34H,30-31H2,1-6H3
• InChIKey: OCAUTUSVAMPFDR-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.93
LogP ≤ 5	14.85
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 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine?

The IUPAC name of 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine (CID 174114828) is 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine.

What is the SMILES notation for 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine?

The canonical SMILES for 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine is CC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)B1c2c(c3ccccc3c3c5cc(N(c6ccccc6)c6ccccc6)ccc5n-4c23)-c2cccc3c2N1c1ccccc1C3(C)C.

What is the InChIKey of 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine?

The InChIKey is OCAUTUSVAMPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48BN3S/c1-57(2)30-31-58(3,4)46-34-49-42(33-45(46)57)54-56(64-49)60-52-50(40-24-17-26-44-53(40)63(60)48-27-16-15-25-43(48)59(44,5)6)38-22-13-14-23-39(38)51-41-32-37(28-29-47(41)62(54)55(51)52)61(35-18-9-7-10-19-35)36-20-11-8-12-21-36/h7-29,32-34H,30-31H2,1-6H3.

What are the key properties of 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine?

9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine has a molecular weight of 841.93 g/mol, XLogP of 14.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine is sourced from PubChem (CID 174114828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).