26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine

C64H44BN3OS2 — CID 174126844

About 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine

26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine (PubChem CID 174126844) has the molecular formula C64H44BN3OS2 and a molecular weight of 946.02 g/mol. Its IUPAC name is 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine.

Molecular Properties

• Compound Name: 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine
• PubChem CID: 174126844
• Molecular Formula: C64H44BN3OS2
• Molecular Weight: 946.02 g/mol
• Exact Mass: 945.30
• IUPAC Name: 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2ccc(N(c5ccccc5)c5ccccc5)c5c6c7ccccc7oc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C64H44BN3OS2/c1-64(2,3)41-31-33-49(47(36-41)39-19-7-4-8-20-39)67-51-38-57-56(70-54-29-17-18-30-55(54)71-57)37-48(51)65-61-52(67)35-40-21-13-14-26-44(40)58(61)46-32-34-50(66(42-22-9-5-10-23-42)43-24-11-6-12-25-43)60-59-45-27-15-16-28-53(45)69-63(59)68(65)62(46)60/h4-38H,1-3H3
• InChIKey: PPRALBYBXSIQID-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 24.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.02
LogP ≤ 5	17.16
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 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine?

The IUPAC name of 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine (CID 174126844) is 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine.

What is the SMILES notation for 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine?

The canonical SMILES for 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2ccc(N(c5ccccc5)c5ccccc5)c5c6c7ccccc7oc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine?

The InChIKey is PPRALBYBXSIQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44BN3OS2/c1-64(2,3)41-31-33-49(47(36-41)39-19-7-4-8-20-39)67-51-38-57-56(70-54-29-17-18-30-55(54)71-57)37-48(51)65-61-52(67)35-40-21-13-14-26-44(40)58(61)46-32-34-50(66(42-22-9-5-10-23-42)43-24-11-6-12-25-43)60-59-45-27-15-16-28-53(45)69-63(59)68(65)62(46)60/h4-38H,1-3H3.

What are the key properties of 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine?

26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine has a molecular weight of 946.02 g/mol, XLogP of 17.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine is sourced from PubChem (CID 174126844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).