3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile

C84H55BN6O — CID 169027340

About 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile

3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile (PubChem CID 169027340) has the molecular formula C84H55BN6O and a molecular weight of 1175.22 g/mol. Its IUPAC name is 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile
• PubChem CID: 169027340
• Molecular Formula: C84H55BN6O
• Molecular Weight: 1175.22 g/mol
• Exact Mass: 1174.45
• IUPAC Name: 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4cc(C#N)ccc4-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-c5cc(C#N)ccc5-n5c6ccccc6c6ccccc65)cc4Oc4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C84H55BN6O/c1-84(2,3)57-37-42-78(67(47-57)54-19-5-4-6-20-54)91-79-45-55(65-43-52(50-86)33-40-76(65)89-72-29-15-9-23-61(72)62-24-10-16-30-73(62)89)35-38-68(79)85-69-39-36-56(66-44-53(51-87)34-41-77(66)90-74-31-17-11-25-63(74)64-26-12-18-32-75(64)90)46-81(69)92-82-49-58(48-80(91)83(82)85)88-70-27-13-7-21-59(70)60-22-8-14-28-71(60)88/h4-49H,1-3H3
• InChIKey: INKXWXKSELYTCV-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 74.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.22
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile?

The IUPAC name of 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile (CID 169027340) is 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile?

The canonical SMILES for 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile is CC(C)(C)c1ccc(N2c3cc(-c4cc(C#N)ccc4-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-c5cc(C#N)ccc5-n5c6ccccc6c6ccccc65)cc4Oc4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile?

The InChIKey is INKXWXKSELYTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H55BN6O/c1-84(2,3)57-37-42-78(67(47-57)54-19-5-4-6-20-54)91-79-45-55(65-43-52(50-86)33-40-76(65)89-72-29-15-9-23-61(72)62-24-10-16-30-73(62)89)35-38-68(79)85-69-39-36-56(66-44-53(51-87)34-41-77(66)90-74-31-17-11-25-63(74)64-26-12-18-32-75(64)90)46-81(69)92-82-49-58(48-80(91)83(82)85)88-70-27-13-7-21-59(70)60-22-8-14-28-71(60)88/h4-49H,1-3H3.

What are the key properties of 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile?

3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile has a molecular weight of 1175.22 g/mol, XLogP of 19.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-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-17-yl]-4-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 169027340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).