26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine

C64H44BN3OS2 — CID 174126873

About 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine

26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine (PubChem CID 174126873) 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-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine.

Molecular Properties

• Compound Name: 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine
• PubChem CID: 174126873
• Molecular Formula: C64H44BN3OS2
• Molecular Weight: 946.02 g/mol
• Exact Mass: 945.30
• IUPAC Name: 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(N(c5ccccc5)c5ccccc5)cc5c6sc7ccccc7c6n3c25)Oc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C64H44BN3OS2/c1-64(2,3)41-31-32-52(47(34-41)39-19-7-4-8-20-39)67-53-38-58-55(69-54-28-16-18-30-57(54)70-58)37-51(53)65-59-48(33-40-21-13-14-26-45(40)61(59)67)49-35-44(66(42-22-9-5-10-23-42)43-24-11-6-12-25-43)36-50-60(49)68(65)62-46-27-15-17-29-56(46)71-63(50)62/h4-38H,1-3H3
• InChIKey: SGJPWLUSINPXFV-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 20.64 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	17.27
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-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine?

The IUPAC name of 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine (CID 174126873) is 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine.

What is the SMILES notation for 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine?

The canonical SMILES for 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(N(c5ccccc5)c5ccccc5)cc5c6sc7ccccc7c6n3c25)Oc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine?

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

What are the key properties of 26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine?

26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine has a molecular weight of 946.02 g/mol, XLogP of 17.27, 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-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine is sourced from PubChem (CID 174126873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).