5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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

C214H178B2N20 — CID 159533407

About 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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

5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 159533407) has the molecular formula C214H178B2N20 and a molecular weight of 3051.54 g/mol. Its IUPAC name is 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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: 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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: 159533407
• Molecular Formula: C214H178B2N20
• Molecular Weight: 3051.54 g/mol
• Exact Mass: 3049.47
• IUPAC Name: 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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: [C-]#[N+]c1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc4B6c4ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc4N5c4ccccc4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.[C-]#[N+]c1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc4B6c4ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc4N5c4ccccc4)cc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/2C107H89BN10/c1-104(2,3)78-54-75(55-79(64-78)105(4,5)6)72-45-50-88-93(59-72)116(83-40-28-18-29-41-83)95-62-77(63-96-97(95)108(88)89-51-46-73(60-94(89)117(96)84-42-30-19-31-43-84)76-56-80(106(7,8)9)65-81(57-76)107(10,11)12)71-47-52-90-86(58-71)85-49-44-74(102-112-98(67-32-20-14-21-33-67)110-99(113-102)68-34-22-15-23-35-68)61-92(85)118(90)91-53-48-82(109-13)66-87(91)103-114-100(69-36-24-16-25-37-69)111-101(115-103)70-38-26-17-27-39-70;1-104(2,3)78-54-75(55-79(64-78)105(4,5)6)72-44-49-88-93(60-72)116(83-40-28-18-29-41-83)95-62-77(63-96-97(95)108(88)89-50-45-73(61-94(89)117(96)84-42-30-19-31-43-84)76-56-80(106(7,8)9)65-81(57-76)107(10,11)12)71-46-51-90-85(58-71)86-59-74(102-112-98(67-32-20-14-21-33-67)110-99(113-102)68-34-22-15-23-35-68)47-52-91(86)118(90)92-53-48-82(109-13)66-87(92)103-114-100(69-36-24-16-25-37-69)111-101(115-103)70-38-26-17-27-39-70/h2*14-66H,1-12H3
• InChIKey: MDHCBTVDSOYONP-UHFFFAOYSA-N
• XLogP: 51.96
• TPSA: 186.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3051.54
LogP ≤ 5	51.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 159533407) is 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 [C-]#[N+]c1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc4B6c4ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc4N5c4ccccc4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.[C-]#[N+]c1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc4B6c4ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc4N5c4ccccc4)cc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 MDHCBTVDSOYONP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C107H89BN10/c1-104(2,3)78-54-75(55-79(64-78)105(4,5)6)72-45-50-88-93(59-72)116(83-40-28-18-29-41-83)95-62-77(63-96-97(95)108(88)89-51-46-73(60-94(89)117(96)84-42-30-19-31-43-84)76-56-80(106(7,8)9)65-81(57-76)107(10,11)12)71-47-52-90-86(58-71)85-49-44-74(102-112-98(67-32-20-14-21-33-67)110-99(113-102)68-34-22-15-23-35-68)61-92(85)118(90)91-53-48-82(109-13)66-87(91)103-114-100(69-36-24-16-25-37-69)111-101(115-103)70-38-26-17-27-39-70;1-104(2,3)78-54-75(55-79(64-78)105(4,5)6)72-44-49-88-93(60-72)116(83-40-28-18-29-41-83)95-62-77(63-96-97(95)108(88)89-50-45-73(61-94(89)117(96)84-42-30-19-31-43-84)76-56-80(106(7,8)9)65-81(57-76)107(10,11)12)71-46-51-90-85(58-71)86-59-74(102-112-98(67-32-20-14-21-33-67)110-99(113-102)68-34-22-15-23-35-68)47-52-91(86)118(90)92-53-48-82(109-13)66-87(92)103-114-100(69-36-24-16-25-37-69)111-101(115-103)70-38-26-17-27-39-70/h2*14-66H,1-12H3.

What are the key properties of 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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?

5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 3051.54 g/mol, XLogP of 51.96, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,5-ditert-butylphenyl)-11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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;5,17-bis(3,5-ditert-butylphenyl)-11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-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 159533407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).