4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile

C56H35BN4 — CID 154593482

About 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile

4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile (PubChem CID 154593482) has the molecular formula C56H35BN4 and a molecular weight of 774.74 g/mol. Its IUPAC name is 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile
• PubChem CID: 154593482
• Molecular Formula: C56H35BN4
• Molecular Weight: 774.74 g/mol
• Exact Mass: 774.30
• IUPAC Name: 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3c4cccc5c4c(cc32)-c2cc(C(C)(C)C)cc3c2B5c2cccc4c2c-3cc2c4c3ccccc3n2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C56H35BN4/c1-56(2,3)33-27-43-41-29-49-53(37-11-5-7-17-47(37)60(49)35-23-19-32(31-58)20-24-35)39-13-9-15-45(51(39)41)57-46-16-10-14-40-52(46)42(44(28-33)55(43)57)30-50-54(40)38-12-6-8-18-48(38)61(50)36-25-21-34(59-4)22-26-36/h5-30H,1-3H3
• InChIKey: ZGDFKWNXZONJTA-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.74
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile?

The IUPAC name of 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile (CID 154593482) is 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile.

What is the SMILES notation for 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile?

The canonical SMILES for 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4cccc5c4c(cc32)-c2cc(C(C)(C)C)cc3c2B5c2cccc4c2c-3cc2c4c3ccccc3n2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile?

The InChIKey is ZGDFKWNXZONJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35BN4/c1-56(2,3)33-27-43-41-29-49-53(37-11-5-7-17-47(37)60(49)35-23-19-32(31-58)20-24-35)39-13-9-15-45(51(39)41)57-46-16-10-14-40-52(46)42(44(28-33)55(43)57)30-50-54(40)38-12-6-8-18-48(38)61(50)36-25-21-34(59-4)22-26-36/h5-30H,1-3H3.

What are the key properties of 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile?

4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile has a molecular weight of 774.74 g/mol, XLogP of 12.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile is sourced from PubChem (CID 154593482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).