11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C73H75B2N3 — CID 170546703

About 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 170546703) has the molecular formula C73H75B2N3 and a molecular weight of 1016.05 g/mol. Its IUPAC name is 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 170546703
• Molecular Formula: C73H75B2N3
• Molecular Weight: 1016.05 g/mol
• Exact Mass: 1015.61
• IUPAC Name: 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)c(C)c4C)c4cc(-n5c6ccccc6c6ccc7c8ccccc8n(C89CC%10CC(CC(C%10)C8)C9)c7c65)cc2c43)c(C)c1
• InChI: InChI=1S/C73H75B2N3/c1-41-28-43(3)66(44(4)29-41)74-58-34-51(71(8,9)10)22-26-64(58)77-65-27-23-52(72(11,12)13)35-59(65)75(67-45(5)30-42(2)46(6)47(67)7)61-37-53(36-60(74)70(61)77)76-62-20-16-14-18-54(62)56-24-25-57-55-19-15-17-21-63(55)78(69(57)68(56)76)73-38-48-31-49(39-73)33-50(32-48)40-73/h14-30,34-37,48-50H,31-33,38-40H2,1-13H3
• InChIKey: QTAIXHLTZXVYMX-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.05
LogP ≤ 5	14.70
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-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 170546703) is 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)c(C)c4C)c4cc(-n5c6ccccc6c6ccc7c8ccccc8n(C89CC%10CC(CC(C%10)C8)C9)c7c65)cc2c43)c(C)c1.

What is the InChIKey of 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is QTAIXHLTZXVYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H75B2N3/c1-41-28-43(3)66(44(4)29-41)74-58-34-51(71(8,9)10)22-26-64(58)77-65-27-23-52(72(11,12)13)35-59(65)75(67-45(5)30-42(2)46(6)47(67)7)61-37-53(36-60(74)70(61)77)76-62-20-16-14-18-54(62)56-24-25-57-55-19-15-17-21-63(55)78(69(57)68(56)76)73-38-48-31-49(39-73)33-50(32-48)40-73/h14-30,34-37,48-50H,31-33,38-40H2,1-13H3.

What are the key properties of 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1016.05 g/mol, XLogP of 14.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170546703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).