4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C120H111BN4 — CID 176586055

About 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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 176586055) has the molecular formula C120H111BN4 and a molecular weight of 1620.05 g/mol. Its IUPAC name is 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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: 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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: 176586055
• Molecular Formula: C120H111BN4
• Molecular Weight: 1620.05 g/mol
• Exact Mass: 1618.89
• IUPAC Name: 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4cccc5c6cccc(-c7cccc(-c8ccccc8)c7)c6n(-c6ccccc6)c45)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)N3c2cccc3c4cccc(-c5ccccc5-c5ccccc5)c4n(-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C120H111BN4/c1-115(2,3)86-63-82(64-87(73-86)116(4,5)6)79-59-61-104-103(69-79)121-102-60-58-80(83-65-88(117(7,8)9)74-89(66-83)118(10,11)12)70-107(102)125(106-57-37-54-100-98-52-34-50-95(111(98)122(114(100)106)92-44-27-21-28-45-92)81-43-33-42-78(62-81)76-38-23-19-24-39-76)109-72-85(84-67-90(119(13,14)15)75-91(68-84)120(16,17)18)71-108(110(109)121)124(104)105-56-36-55-101-99-53-35-51-97(112(99)123(113(101)105)93-46-29-22-30-47-93)96-49-32-31-48-94(96)77-40-25-20-26-41-77/h19-75H,1-18H3
• InChIKey: MZTSEKBUTHTQEV-UHFFFAOYSA-N
• XLogP: 31.42
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1620.05
LogP ≤ 5	31.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176586055) is 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4cccc5c6cccc(-c7cccc(-c8ccccc8)c7)c6n(-c6ccccc6)c45)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)N3c2cccc3c4cccc(-c5ccccc5-c5ccccc5)c4n(-c4ccccc4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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 MZTSEKBUTHTQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H111BN4/c1-115(2,3)86-63-82(64-87(73-86)116(4,5)6)79-59-61-104-103(69-79)121-102-60-58-80(83-65-88(117(7,8)9)74-89(66-83)118(10,11)12)70-107(102)125(106-57-37-54-100-98-52-34-50-95(111(98)122(114(100)106)92-44-27-21-28-45-92)81-43-33-42-78(62-81)76-38-23-19-24-39-76)109-72-85(84-67-90(119(13,14)15)75-91(68-84)120(16,17)18)71-108(110(109)121)124(104)105-56-36-55-101-99-53-35-51-97(112(99)123(113(101)105)93-46-29-22-30-47-93)96-49-32-31-48-94(96)77-40-25-20-26-41-77/h19-75H,1-18H3.

What are the key properties of 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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 1620.05 g/mol, XLogP of 31.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,17-tris(3,5-ditert-butylphenyl)-8-[9-phenyl-8-(2-phenylphenyl)carbazol-1-yl]-14-[9-phenyl-8-(3-phenylphenyl)carbazol-1-yl]-8,14-diaza-1-borapentacyclo[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 176586055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).