11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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

C68H75BN2O — CID 170546421

About 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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

11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546421) has the molecular formula C68H75BN2O and a molecular weight of 947.17 g/mol. Its IUPAC name is 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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: 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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: 170546421
• Molecular Formula: C68H75BN2O
• Molecular Weight: 947.17 g/mol
• Exact Mass: 946.60
• IUPAC Name: 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6c(C78CC9CC(CC(C9)C7)C8)cccc6c6cccc(C78CC9CC(CC(C9)C7)C8)c65)cc2c43)cc1
• InChI: InChI=1S/C68H75BN2O/c1-64(2,3)46-16-20-49(21-17-46)70-57-22-18-47(65(4,5)6)30-55(57)69-56-31-48(66(7,8)9)19-23-59(56)72-60-33-50(32-58(70)61(60)69)71-62-51(12-10-14-53(62)67-34-40-24-41(35-67)26-42(25-40)36-67)52-13-11-15-54(63(52)71)68-37-43-27-44(38-68)29-45(28-43)39-68/h10-23,30-33,40-45H,24-29,34-39H2,1-9H3
• InChIKey: PWWOUAPFYSVBIU-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.17
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546421) is 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6c(C78CC9CC(CC(C9)C7)C8)cccc6c6cccc(C78CC9CC(CC(C9)C7)C8)c65)cc2c43)cc1.

What is the InChIKey of 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 PWWOUAPFYSVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75BN2O/c1-64(2,3)46-16-20-49(21-17-46)70-57-22-18-47(65(4,5)6)30-55(57)69-56-31-48(66(7,8)9)19-23-59(56)72-60-33-50(32-58(70)61(60)69)71-62-51(12-10-14-53(62)67-34-40-24-41(35-67)26-42(25-40)36-67)52-13-11-15-54(63(52)71)68-37-43-27-44(38-68)29-45(28-43)39-68/h10-23,30-33,40-45H,24-29,34-39H2,1-9H3.

What are the key properties of 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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?

11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 947.17 g/mol, XLogP of 16.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).