4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile

C69H69BN4 — CID 166005857

About 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile

4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile (PubChem CID 166005857) has the molecular formula C69H69BN4 and a molecular weight of 965.15 g/mol. Its IUPAC name is 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile
• PubChem CID: 166005857
• Molecular Formula: C69H69BN4
• Molecular Weight: 965.15 g/mol
• Exact Mass: 964.56
• IUPAC Name: 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(-c5ccc(C#N)cc5)cc2B4c2cc(-c4ccc(C#N)cc4)ccc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1
• InChI: InChI=1S/C69H69BN4/c1-42-28-43(2)64(44(3)29-42)51-32-62-65-63(33-51)74(57-38-54(68(10,11)12)35-55(39-57)69(13,14)15)61-27-25-50(48-22-18-46(41-72)19-23-48)31-59(61)70(65)58-30-49(47-20-16-45(40-71)17-21-47)24-26-60(58)73(62)56-36-52(66(4,5)6)34-53(37-56)67(7,8)9/h16-39H,1-15H3
• InChIKey: YSOAGHHMFLSNGK-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.15
LogP ≤ 5	16.63
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-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

The IUPAC name of 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile (CID 166005857) is 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile.

What is the SMILES notation for 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

The canonical SMILES for 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile is Cc1cc(C)c(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(-c5ccc(C#N)cc5)cc2B4c2cc(-c4ccc(C#N)cc4)ccc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.

What is the InChIKey of 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

The InChIKey is YSOAGHHMFLSNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H69BN4/c1-42-28-43(2)64(44(3)29-42)51-32-62-65-63(33-51)74(57-38-54(68(10,11)12)35-55(39-57)69(13,14)15)61-27-25-50(48-22-18-46(41-72)19-23-48)31-59(61)70(65)58-30-49(47-20-16-45(40-71)17-21-47)24-26-60(58)73(62)56-36-52(66(4,5)6)34-53(37-56)67(7,8)9/h16-39H,1-15H3.

What are the key properties of 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile has a molecular weight of 965.15 g/mol, XLogP of 16.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[18-(4-cyanophenyl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile is sourced from PubChem (CID 166005857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).