26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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

C70H56BN3O — CID 174132825

About 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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 174132825) has the molecular formula C70H56BN3O and a molecular weight of 966.05 g/mol. Its IUPAC name is 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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: 174132825
• Molecular Formula: C70H56BN3O
• Molecular Weight: 966.05 g/mol
• Exact Mass: 965.45
• IUPAC Name: 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)C(C)(C)c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C70H56BN3O/c1-68(2,3)45-35-37-57(51(40-45)43-23-11-8-12-24-43)73-59-42-55-54(69(4,5)52-32-20-21-33-53(52)70(55,6)7)41-56(59)71-65-60(73)39-44-25-17-18-30-48(44)62(65)50-36-38-58(72(46-26-13-9-14-27-46)47-28-15-10-16-29-47)64-63-49-31-19-22-34-61(49)75-67(63)74(71)66(50)64/h8-42H,1-7H3
• InChIKey: MNJQDYJIPGFERB-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.05
LogP ≤ 5	17.51
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 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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 174132825) is 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)C(C)(C)c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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 MNJQDYJIPGFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56BN3O/c1-68(2,3)45-35-37-57(51(40-45)43-23-11-8-12-24-43)73-59-42-55-54(69(4,5)52-32-20-21-33-53(52)70(55,6)7)41-56(59)71-65-60(73)39-44-25-17-18-30-48(44)62(65)50-36-38-58(72(46-26-13-9-14-27-46)47-28-15-10-16-29-47)64-63-49-31-19-22-34-61(49)75-67(63)74(71)66(50)64/h8-42H,1-7H3.

What are the key properties of 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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 966.05 g/mol, XLogP of 17.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-tert-butyl-2-phenylphenyl)-30,30,37,37-tetramethyl-N,N-diphenyl-4-oxa-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 174132825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).