3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile

C74H61BN4S — CID 169030429

About 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile

3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile (PubChem CID 169030429) has the molecular formula C74H61BN4S and a molecular weight of 1049.21 g/mol. Its IUPAC name is 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile
• PubChem CID: 169030429
• Molecular Formula: C74H61BN4S
• Molecular Weight: 1049.21 g/mol
• Exact Mass: 1048.47
• IUPAC Name: 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile
• SMILES: CC(C)(C)c1cc(C#N)cc(-c2ccc3c(c2)Sc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cccc(C#N)c3)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)c1
• InChI: InChI=1S/C74H61BN4S/c1-72(2,3)54-28-32-64-60(40-54)61-41-55(73(4,5)6)29-33-65(61)78(64)57-42-67-70-69(43-57)80-68-39-52(53-35-47(45-77)36-56(37-53)74(7,8)9)27-31-63(68)75(70)62-30-26-51(50-23-16-18-46(34-50)44-76)38-66(62)79(67)71-58(48-19-12-10-13-20-48)24-17-25-59(71)49-21-14-11-15-22-49/h10-43H,1-9H3
• InChIKey: JXGIPEGPEKNMEM-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 55.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.21
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile?

The IUPAC name of 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile (CID 169030429) is 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile.

What is the SMILES notation for 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile?

The canonical SMILES for 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile is CC(C)(C)c1cc(C#N)cc(-c2ccc3c(c2)Sc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cccc(C#N)c3)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)c1.

What is the InChIKey of 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile?

The InChIKey is JXGIPEGPEKNMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61BN4S/c1-72(2,3)54-28-32-64-60(40-54)61-41-55(73(4,5)6)29-33-65(61)78(64)57-42-67-70-69(43-57)80-68-39-52(53-35-47(45-77)36-56(37-53)74(7,8)9)27-31-63(68)75(70)62-30-26-51(50-23-16-18-46(34-50)44-76)38-66(62)79(67)71-58(48-19-12-10-13-20-48)24-17-25-59(71)49-21-14-11-15-22-49/h10-43H,1-9H3.

What are the key properties of 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile?

3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile has a molecular weight of 1049.21 g/mol, XLogP of 17.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[17-(3-cyanophenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-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-5-yl]benzonitrile is sourced from PubChem (CID 169030429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).