11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C194H120B2F4N10 — CID 157050358

About 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 157050358) has the molecular formula C194H120B2F4N10 and a molecular weight of 2688.78 g/mol. Its IUPAC name is 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 157050358
• Molecular Formula: C194H120B2F4N10
• Molecular Weight: 2688.78 g/mol
• Exact Mass: 2686.98
• IUPAC Name: 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: Fc1cc(F)cc(-c2ccc(-n3c4ccccc4c4cc(-c5cc6c7c(c5)N(c5cc(-c8ccccc8)cc(-c8ccccc8)c5)c5ccccc5B7c5ccccc5N6c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc43)c(-c3cc(F)cc(F)c3)c2)c1.[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc(-n3c4ccccc4c4cc(-c5cc6c7c(c5)N(c5cc(-c8ccccc8)cc(-c8ccccc8)c5)c5ccccc5B7c5ccccc5N6c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc43)c(-c3cc([N+]#[C-])ccc3-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/C110H68BN7.C84H52BF4N3/c1-112-82-53-57-102(116-97-44-22-15-37-86(97)87-38-16-23-45-98(87)116)91(69-82)76-52-56-104(93(66-76)94-70-83(113-2)54-58-105(94)117-99-46-24-17-39-88(99)89-40-18-25-47-100(89)117)118-101-48-26-19-41-90(101)92-65-75(51-55-103(92)118)81-67-108-110-109(68-81)115(85-63-79(73-33-11-5-12-34-73)60-80(64-85)74-35-13-6-14-36-74)107-50-28-21-43-96(107)111(110)95-42-20-27-49-106(95)114(108)84-61-77(71-29-7-3-8-30-71)59-78(62-84)72-31-9-4-10-32-72;86-66-39-63(40-67(87)51-66)57-33-35-78(73(47-57)65-41-68(88)52-69(89)42-65)92-77-30-16-13-27-72(77)74-48-58(34-36-79(74)92)64-49-82-84-83(50-64)91(71-45-61(55-23-9-3-10-24-55)38-62(46-71)56-25-11-4-12-26-56)81-32-18-15-29-76(81)85(84)75-28-14-17-31-80(75)90(82)70-43-59(53-19-5-1-6-20-53)37-60(44-70)54-21-7-2-8-22-54/h3-70H;1-52H
• InChIKey: AACYSMWFBWWNLD-UHFFFAOYSA-N
• XLogP: 48.92
• TPSA: 41.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2688.78
LogP ≤ 5	48.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 157050358) is 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Fc1cc(F)cc(-c2ccc(-n3c4ccccc4c4cc(-c5cc6c7c(c5)N(c5cc(-c8ccccc8)cc(-c8ccccc8)c5)c5ccccc5B7c5ccccc5N6c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc43)c(-c3cc(F)cc(F)c3)c2)c1.[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc(-n3c4ccccc4c4cc(-c5cc6c7c(c5)N(c5cc(-c8ccccc8)cc(-c8ccccc8)c5)c5ccccc5B7c5ccccc5N6c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc43)c(-c3cc([N+]#[C-])ccc3-n3c4ccccc4c4ccccc43)c2)c1.

What is the InChIKey of 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is AACYSMWFBWWNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H68BN7.C84H52BF4N3/c1-112-82-53-57-102(116-97-44-22-15-37-86(97)87-38-16-23-45-98(87)116)91(69-82)76-52-56-104(93(66-76)94-70-83(113-2)54-58-105(94)117-99-46-24-17-39-88(99)89-40-18-25-47-100(89)117)118-101-48-26-19-41-90(101)92-65-75(51-55-103(92)118)81-67-108-110-109(68-81)115(85-63-79(73-33-11-5-12-34-73)60-80(64-85)74-35-13-6-14-36-74)107-50-28-21-43-96(107)111(110)95-42-20-27-49-106(95)114(108)84-61-77(71-29-7-3-8-30-71)59-78(62-84)72-31-9-4-10-32-72;86-66-39-63(40-67(87)51-66)57-33-35-78(73(47-57)65-41-68(88)52-69(89)42-65)92-77-30-16-13-27-72(77)74-48-58(34-36-79(74)92)64-49-82-84-83(50-64)91(71-45-61(55-23-9-3-10-24-55)38-62(46-71)56-25-11-4-12-26-56)81-32-18-15-29-76(81)85(84)75-28-14-17-31-80(75)90(82)70-43-59(53-19-5-1-6-20-53)37-60(44-70)54-21-7-2-8-22-54/h3-70H;1-52H.

What are the key properties of 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 2688.78 g/mol, XLogP of 48.92, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2,4-bis(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[9-[2,4-bis(3,5-difluorophenyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 157050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).