4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile

C70H60BN3O — CID 174103454

About 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile

4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile (PubChem CID 174103454) has the molecular formula C70H60BN3O and a molecular weight of 970.08 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile
• PubChem CID: 174103454
• Molecular Formula: C70H60BN3O
• Molecular Weight: 970.08 g/mol
• Exact Mass: 969.48
• IUPAC Name: 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile
• SMILES: CC(C)(C)c1cc2cc(c1)C(C)(C)C(C)(C)c1cc(cc(C(C)(C)C)c1)-c1ccc3c(c1)B1c4cc-2ccc4Oc2cc(-c4ccccc4)cc(c21)N3c1c(-c2ccc(C#N)cc2)cccc1-c1ccc(C#N)cc1
• InChI: InChI=1S/C70H60BN3O/c1-67(2,3)53-31-50-33-55(39-53)69(7,8)70(9,10)56-34-51(32-54(40-56)68(4,5)6)49-28-30-63-60(36-49)71-59-35-48(50)27-29-61(59)74(62-37-52(38-64(75-63)65(62)71)45-15-12-11-13-16-45)66-57(46-23-19-43(41-72)20-24-46)17-14-18-58(66)47-25-21-44(42-73)22-26-47/h11-40H,1-10H3
• InChIKey: ROEPSUNYJRLNHP-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 60.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.08
LogP ≤ 5	16.33
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 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile?

The IUPAC name of 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile (CID 174103454) is 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile is CC(C)(C)c1cc2cc(c1)C(C)(C)C(C)(C)c1cc(cc(C(C)(C)C)c1)-c1ccc3c(c1)B1c4cc-2ccc4Oc2cc(-c4ccccc4)cc(c21)N3c1c(-c2ccc(C#N)cc2)cccc1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile?

The InChIKey is ROEPSUNYJRLNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60BN3O/c1-67(2,3)53-31-50-33-55(39-53)69(7,8)70(9,10)56-34-51(32-54(40-56)68(4,5)6)49-28-30-63-60(36-49)71-59-35-48(50)27-29-61(59)74(62-37-52(38-64(75-63)65(62)71)45-15-12-11-13-16-45)66-57(46-23-19-43(41-72)20-24-46)17-14-18-58(66)47-25-21-44(42-73)22-26-47/h11-40H,1-10H3.

What are the key properties of 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile?

4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile has a molecular weight of 970.08 g/mol, XLogP of 16.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)-2-(9,16-ditert-butyl-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-32-yl)phenyl]benzonitrile is sourced from PubChem (CID 174103454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).