11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C76H84B2N2 — CID 170546577

About 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 170546577) has the molecular formula C76H84B2N2 and a molecular weight of 1047.15 g/mol. Its IUPAC name is 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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: 170546577
• Molecular Formula: C76H84B2N2
• Molecular Weight: 1047.15 g/mol
• Exact Mass: 1046.68
• IUPAC Name: 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)cc4C)c4cc(-n5c6c(C78CC9CC(CC(C9)C7)C8)cccc6c6cccc(C78CC9CC(CC(C9)C7)C8)c65)cc2c43)c(C)c1
• InChI: InChI=1S/C76H84B2N2/c1-43-23-45(3)68(46(4)24-43)77-62-33-55(73(7,8)9)19-21-66(62)80-67-22-20-56(74(10,11)12)34-63(67)78(69-47(5)25-44(2)26-48(69)6)65-36-57(35-64(77)72(65)80)79-70-58(15-13-17-60(70)75-37-49-27-50(38-75)29-51(28-49)39-75)59-16-14-18-61(71(59)79)76-40-52-30-53(41-76)32-54(31-52)42-76/h13-26,33-36,49-54H,27-32,37-42H2,1-12H3
• InChIKey: IAOKIGWHAFBNFG-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.15
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 170546577) is 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)cc4C)c4cc(-n5c6c(C78CC9CC(CC(C9)C7)C8)cccc6c6cccc(C78CC9CC(CC(C9)C7)C8)c65)cc2c43)c(C)c1.

What is the InChIKey of 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 IAOKIGWHAFBNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84B2N2/c1-43-23-45(3)68(46(4)24-43)77-62-33-55(73(7,8)9)19-21-66(62)80-67-22-20-56(74(10,11)12)34-63(67)78(69-47(5)25-44(2)26-48(69)6)65-36-57(35-64(77)72(65)80)79-70-58(15-13-17-60(70)75-37-49-27-50(38-75)29-51(28-49)39-75)59-16-14-18-61(71(59)79)76-40-52-30-53(41-76)32-54(31-52)42-76/h13-26,33-36,49-54H,27-32,37-42H2,1-12H3.

What are the key properties of 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 1047.15 g/mol, XLogP of 15.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 170546577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).