9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile

C171H90F15N21 — CID 160964529

About 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile

9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile (PubChem CID 160964529) has the molecular formula C171H90F15N21 and a molecular weight of 2723.72 g/mol. Its IUPAC name is 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
• PubChem CID: 160964529
• Molecular Formula: C171H90F15N21
• Molecular Weight: 2723.72 g/mol
• Exact Mass: 2721.74
• IUPAC Name: 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)n4)cc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2ccc(-c3cccc(-c4ccccc4)n3)cc21.[C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21.[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2cc(-c3cc(-c4ccccc4)ccn3)ccc21
• InChI: InChI=1S/2C59H32F5N5.C53H26F5N11/c1-65-47-33-52(68-48-21-10-8-17-39(48)41-29-37(23-25-50(41)68)45-20-12-19-44(67-45)35-15-6-3-7-16-35)43(54-55(60)57(62)59(64)58(63)56(54)61)32-53(47)69-49-22-11-9-18-40(49)42-30-38(24-26-51(42)69)46-31-36(27-28-66-46)34-13-4-2-5-14-34;60-55-54(56(61)58(63)59(64)57(55)62)43-32-50(68-48-23-9-7-17-39(48)41-27-25-36(29-51(41)68)46-21-11-19-44(66-46)34-13-3-1-4-14-34)38(33-65)31-53(43)69-49-24-10-8-18-40(49)42-28-26-37(30-52(42)69)47-22-12-20-45(67-47)35-15-5-2-6-16-35;1-59-37-27-42(68-38-10-6-28(50-60-14-2-15-61-50)22-32(38)33-23-29(7-11-39(33)68)51-62-16-3-17-63-51)36(44-45(54)47(56)49(58)48(57)46(44)55)26-43(37)69-40-12-8-30(52-64-18-4-19-65-52)24-34(40)35-25-31(9-13-41(35)69)53-66-20-5-21-67-53/h2-33H;1-32H;2-27H
• InChIKey: SXLBNKYXTMKSNR-UHFFFAOYSA-N
• XLogP: 44.45
• TPSA: 216.77 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2723.72
LogP ≤ 5	44.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile (CID 160964529) is 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)n4)cc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2ccc(-c3cccc(-c4ccccc4)n3)cc21.[C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21.[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2cc(-c3cc(-c4ccccc4)ccn3)ccc21.

What is the InChIKey of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?

The InChIKey is SXLBNKYXTMKSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C59H32F5N5.C53H26F5N11/c1-65-47-33-52(68-48-21-10-8-17-39(48)41-29-37(23-25-50(41)68)45-20-12-19-44(67-45)35-15-6-3-7-16-35)43(54-55(60)57(62)59(64)58(63)56(54)61)32-53(47)69-49-22-11-9-18-40(49)42-30-38(24-26-51(42)69)46-31-36(27-28-66-46)34-13-4-2-5-14-34;60-55-54(56(61)58(63)59(64)57(55)62)43-32-50(68-48-23-9-7-17-39(48)41-27-25-36(29-51(41)68)46-21-11-19-44(66-46)34-13-3-1-4-14-34)38(33-65)31-53(43)69-49-24-10-8-18-40(49)42-28-26-37(30-52(42)69)47-22-12-20-45(67-47)35-15-5-2-6-16-35;1-59-37-27-42(68-38-10-6-28(50-60-14-2-15-61-50)22-32(38)33-23-29(7-11-39(33)68)51-62-16-3-17-63-51)36(44-45(54)47(56)49(58)48(57)46(44)55)26-43(37)69-40-12-8-30(52-64-18-4-19-65-52)24-34(40)35-25-31(9-13-41(35)69)53-66-20-5-21-67-53/h2-33H;1-32H;2-27H.

What are the key properties of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?

9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile has a molecular weight of 2723.72 g/mol, XLogP of 44.45, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-5-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3-(4-phenyl-2-pyridinyl)carbazole;4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 160964529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).