14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene

C84H66BN3OS2 — CID 168725669

About 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene

14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene (PubChem CID 168725669) has the molecular formula C84H66BN3OS2 and a molecular weight of 1208.42 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene
• PubChem CID: 168725669
• Molecular Formula: C84H66BN3OS2
• Molecular Weight: 1208.42 g/mol
• Exact Mass: 1207.47
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(-c5cccc6c5sc5ccc7sc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C84H66BN3OS2/c1-82(2,3)51-30-37-68(61(44-51)49-20-11-10-12-21-49)88-71-47-54(86-69-38-31-52(83(4,5)6)45-62(69)63-46-53(84(7,8)9)32-39-70(63)86)33-35-64(71)85-65-36-34-55(87-66-27-16-13-22-57(66)58-23-14-17-28-67(58)87)48-73(65)89-74-43-50(42-72(88)80(74)85)56-25-19-26-60-79-77(91-81(56)60)41-40-76-78(79)59-24-15-18-29-75(59)90-76/h10-48H,1-9H3
• InChIKey: RKYQJPLSTRXFEX-UHFFFAOYSA-N
• XLogP: 22.25
• TPSA: 22.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1208.42
LogP ≤ 5	22.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene?

The IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene (CID 168725669) is 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene is CC(C)(C)c1ccc(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(-c5cccc6c5sc5ccc7sc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene?

The InChIKey is RKYQJPLSTRXFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H66BN3OS2/c1-82(2,3)51-30-37-68(61(44-51)49-20-11-10-12-21-49)88-71-47-54(86-69-38-31-52(83(4,5)6)45-62(69)63-46-53(84(7,8)9)32-39-70(63)86)33-35-64(71)85-65-36-34-55(87-66-27-16-13-22-57(66)58-23-14-17-28-67(58)87)48-73(65)89-74-43-50(42-72(88)80(74)85)56-25-19-26-60-79-77(91-81(56)60)41-40-76-78(79)59-24-15-18-29-75(59)90-76/h10-48H,1-9H3.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene?

14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene has a molecular weight of 1208.42 g/mol, XLogP of 22.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-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-nonaene is sourced from PubChem (CID 168725669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).