8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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

C118H98BN5 — CID 171399782

About 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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

8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 171399782) has the molecular formula C118H98BN5 and a molecular weight of 1596.93 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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: 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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: 171399782
• Molecular Formula: C118H98BN5
• Molecular Weight: 1596.93 g/mol
• Exact Mass: 1595.79
• IUPAC Name: 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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)c1cccc(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3B3c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc4N(c4c(-c5cccc(C(C)(C)C)c5)cccc4-c4cccc(C(C)(C)C)c4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1
• InChI: InChI=1S/C118H98BN5/c1-115(2,3)81-39-27-35-75(67-81)90-53-31-54-91(76-36-28-40-82(68-76)116(4,5)6)113(90)123-104-65-63-79(88-51-33-61-106-110(88)96-49-21-25-59-102(96)120(106)85-43-15-13-16-44-85)71-98(104)119-99-72-80(89-52-34-62-107-111(89)97-50-22-26-60-103(97)121(107)86-45-17-14-18-46-86)64-66-105(99)124(109-74-87(73-108(123)112(109)119)122-100-57-23-19-47-94(100)95-48-20-24-58-101(95)122)114-92(77-37-29-41-83(69-77)117(7,8)9)55-32-56-93(114)78-38-30-42-84(70-78)118(10,11)12/h13-74H,1-12H3
• InChIKey: YYGDHXKRUMPPPQ-UHFFFAOYSA-N
• XLogP: 30.25
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1596.93
LogP ≤ 5	30.25
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 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 171399782) is 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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)c1cccc(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3B3c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc4N(c4c(-c5cccc(C(C)(C)C)c5)cccc4-c4cccc(C(C)(C)C)c4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1.

What is the InChIKey of 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 YYGDHXKRUMPPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H98BN5/c1-115(2,3)81-39-27-35-75(67-81)90-53-31-54-91(76-36-28-40-82(68-76)116(4,5)6)113(90)123-104-65-63-79(88-51-33-61-106-110(88)96-49-21-25-59-102(96)120(106)85-43-15-13-16-44-85)71-98(104)119-99-72-80(89-52-34-62-107-111(89)97-50-22-26-60-103(97)121(107)86-45-17-14-18-46-86)64-66-105(99)124(109-74-87(73-108(123)112(109)119)122-100-57-23-19-47-94(100)95-48-20-24-58-101(95)122)114-92(77-37-29-41-83(69-77)117(7,8)9)55-32-56-93(114)78-38-30-42-84(70-78)118(10,11)12/h13-74H,1-12H3.

What are the key properties of 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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?

8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 1596.93 g/mol, XLogP of 30.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-bis(9-phenylcarbazol-4-yl)-8,14-diaza-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 171399782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).