17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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

C84H69BN4O — CID 169038304

About 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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

17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 169038304) has the molecular formula C84H69BN4O and a molecular weight of 1161.31 g/mol. Its IUPAC name is 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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: 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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: 169038304
• Molecular Formula: C84H69BN4O
• Molecular Weight: 1161.31 g/mol
• Exact Mass: 1160.56
• IUPAC Name: 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1O3
• InChI: InChI=1S/C84H69BN4O/c1-82(2,3)54-35-42-73-65(45-54)64-29-18-21-34-72(64)86(73)57-38-40-68-76(48-57)89(81-60(52-23-12-10-13-24-52)30-22-31-61(81)53-25-14-11-15-26-53)77-49-59(88-70-32-19-16-27-62(70)63-28-17-20-33-71(63)88)51-79-80(77)85(68)69-41-39-58(50-78(69)90-79)87-74-43-36-55(83(4,5)6)46-66(74)67-47-56(84(7,8)9)37-44-75(67)87/h10-51H,1-9H3
• InChIKey: NNIQOUBZWMMRGJ-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 27.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.31
LogP ≤ 5	20.61
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 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 169038304) is 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1O3.

What is the InChIKey of 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 NNIQOUBZWMMRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H69BN4O/c1-82(2,3)54-35-42-73-65(45-54)64-29-18-21-34-72(64)86(73)57-38-40-68-76(48-57)89(81-60(52-23-12-10-13-24-52)30-22-31-61(81)53-25-14-11-15-26-53)77-49-59(88-70-32-19-16-27-62(70)63-28-17-20-33-71(63)88)51-79-80(77)85(68)69-41-39-58(50-78(69)90-79)87-74-43-36-55(83(4,5)6)46-66(74)67-47-56(84(7,8)9)37-44-75(67)87/h10-51H,1-9H3.

What are the key properties of 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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?

17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 1161.31 g/mol, XLogP of 20.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 169038304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).