4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene

C82H76BN5 — CID 174064646

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene (PubChem CID 174064646) has the molecular formula C82H76BN5 and a molecular weight of 1142.36 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene
• PubChem CID: 174064646
• Molecular Formula: C82H76BN5
• Molecular Weight: 1142.36 g/mol
• Exact Mass: 1141.62
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene
• SMILES: CC(C)(C)C1=CC2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccc(-n9c%10ccccc%10c%10ccccc%109)cc8)c7c65)cc(c43)N(c3ccc(C(C)(C)C)cc3)C2C=C1
• InChI: InChI=1S/C82H76BN5/c1-79(2,3)51-29-35-55(36-30-51)85-72-45-33-53(81(7,8)9)47-66(72)83-67-48-54(82(10,11)12)34-46-73(67)86(56-37-31-52(32-38-56)80(4,5)6)75-50-59(49-74(85)76(75)83)88-71-28-20-16-24-63(71)65-44-43-64-62-23-15-19-27-70(62)87(77(64)78(65)88)58-41-39-57(40-42-58)84-68-25-17-13-21-60(68)61-22-14-18-26-69(61)84/h13-50,66,72H,1-12H3
• InChIKey: PTHONMWOSJUPQP-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.36
LogP ≤ 5	20.70
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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene (CID 174064646) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene is CC(C)(C)C1=CC2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccc(-n9c%10ccccc%10c%10ccccc%109)cc8)c7c65)cc(c43)N(c3ccc(C(C)(C)C)cc3)C2C=C1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene?

The InChIKey is PTHONMWOSJUPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H76BN5/c1-79(2,3)51-29-35-55(36-30-51)85-72-45-33-53(81(7,8)9)47-66(72)83-67-48-54(82(10,11)12)34-46-73(67)86(56-37-31-52(32-38-56)80(4,5)6)75-50-59(49-74(85)76(75)83)88-71-28-20-16-24-63(71)65-44-43-64-62-23-15-19-27-70(62)87(77(64)78(65)88)58-41-39-57(40-42-58)84-68-25-17-13-21-60(68)61-22-14-18-26-69(61)84/h13-50,66,72H,1-12H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene has a molecular weight of 1142.36 g/mol, XLogP of 20.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[11-(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,16,18-octaene is sourced from PubChem (CID 174064646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).