4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile

C86H86BN3O2 — CID 169031139

About 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile

4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile (PubChem CID 169031139) has the molecular formula C86H86BN3O2 and a molecular weight of 1204.46 g/mol. Its IUPAC name is 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile
• PubChem CID: 169031139
• Molecular Formula: C86H86BN3O2
• Molecular Weight: 1204.46 g/mol
• Exact Mass: 1203.68
• IUPAC Name: 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C#N)cc2-c2cc3c4c(c2)Oc2cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc2B4c2ccc(C4c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)cc2O3)cc1
• InChI: InChI=1S/C86H86BN3O2/c1-81(2,3)54-21-29-60(30-22-54)89(61-31-23-55(24-32-61)82(4,5)6)72-40-19-51(50-88)41-67(72)53-43-77-80-78(44-53)92-76-49-62(90-73-47-58(85(13,14)15)27-36-65(73)66-37-28-59(48-74(66)90)86(16,17)18)33-39-71(76)87(80)70-38-20-52(42-75(70)91-77)79-68-45-56(83(7,8)9)25-34-63(68)64-35-26-57(46-69(64)79)84(10,11)12/h19-49,79H,1-18H3
• InChIKey: ISZMESOERKNFLD-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 50.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.46
LogP ≤ 5	21.47
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 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile?

The IUPAC name of 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile (CID 169031139) is 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile.

What is the SMILES notation for 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile?

The canonical SMILES for 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C#N)cc2-c2cc3c4c(c2)Oc2cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc2B4c2ccc(C4c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)cc2O3)cc1.

What is the InChIKey of 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile?

The InChIKey is ISZMESOERKNFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H86BN3O2/c1-81(2,3)54-21-29-60(30-22-54)89(61-31-23-55(24-32-61)82(4,5)6)72-40-19-51(50-88)41-67(72)53-43-77-80-78(44-53)92-76-49-62(90-73-47-58(85(13,14)15)27-36-65(73)66-37-28-59(48-74(66)90)86(16,17)18)33-39-71(76)87(80)70-38-20-52(42-75(70)91-77)79-68-45-56(83(7,8)9)25-34-63(68)64-35-26-57(46-69(64)79)84(10,11)12/h19-49,79H,1-18H3.

What are the key properties of 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile?

4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile has a molecular weight of 1204.46 g/mol, XLogP of 21.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-[5-(2,7-ditert-butylcarbazol-9-yl)-17-(2,7-ditert-butyl-9H-fluoren-9-yl)-8,14-dioxa-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-11-yl]benzonitrile is sourced from PubChem (CID 169031139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).