2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C216H110F12N18O2S4 — CID 161273301

About 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 161273301) has the molecular formula C216H110F12N18O2S4 and a molecular weight of 3345.62 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
• PubChem CID: 161273301
• Molecular Formula: C216H110F12N18O2S4
• Molecular Weight: 3345.62 g/mol
• Exact Mass: 3342.78
• IUPAC Name: 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C#N)cc2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C63H35F3N6.C51H25F3N4O2.2C51H25F3N4S2/c1-68-41-33-38(32-40(35-41)63(64,65)66)50-36-57(71-51-24-12-8-20-44(51)46-28-30-55-59(61(46)71)48-22-10-14-26-53(48)69(55)42-16-4-2-5-17-42)39(37-67)34-58(50)72-52-25-13-9-21-45(52)47-29-31-56-60(62(47)72)49-23-11-15-27-54(49)70(56)43-18-6-3-7-19-43;1-56-31-23-28(22-30(25-31)51(52,53)54)40-26-43(57-41-14-6-2-10-32(41)36-18-20-38-34-12-4-8-16-45(34)59-49(38)47(36)57)29(27-55)24-44(40)58-42-15-7-3-11-33(42)37-19-21-39-35-13-5-9-17-46(35)60-50(39)48(37)58;1-56-31-23-28(22-30(25-31)51(52,53)54)38-26-41(57-39-14-6-2-10-32(39)34-18-20-45-47(49(34)57)36-12-4-8-16-43(36)59-45)29(27-55)24-42(38)58-40-15-7-3-11-33(40)35-19-21-46-48(50(35)58)37-13-5-9-17-44(37)60-46;1-56-31-23-28(22-30(25-31)51(52,53)54)40-26-43(57-41-14-6-2-10-32(41)36-18-20-38-34-12-4-8-16-45(34)59-49(38)47(36)57)29(27-55)24-44(40)58-42-15-7-3-11-33(42)37-19-21-39-35-13-5-9-17-46(35)60-50(39)48(37)58/h2-36H;3*2-26H
• InChIKey: VECLJLQLBMDPJY-UHFFFAOYSA-N
• XLogP: 63.42
• TPSA: 188.18 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3345.62
LogP ≤ 5	63.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 161273301) is 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

The canonical SMILES for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is [C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C#N)cc2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1.

What is the InChIKey of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

The InChIKey is VECLJLQLBMDPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H35F3N6.C51H25F3N4O2.2C51H25F3N4S2/c1-68-41-33-38(32-40(35-41)63(64,65)66)50-36-57(71-51-24-12-8-20-44(51)46-28-30-55-59(61(46)71)48-22-10-14-26-53(48)69(55)42-16-4-2-5-17-42)39(37-67)34-58(50)72-52-25-13-9-21-45(52)47-29-31-56-60(62(47)72)49-23-11-15-27-54(49)70(56)43-18-6-3-7-19-43;1-56-31-23-28(22-30(25-31)51(52,53)54)40-26-43(57-41-14-6-2-10-32(41)36-18-20-38-34-12-4-8-16-45(34)59-49(38)47(36)57)29(27-55)24-44(40)58-42-15-7-3-11-33(42)37-19-21-39-35-13-5-9-17-46(35)60-50(39)48(37)58;1-56-31-23-28(22-30(25-31)51(52,53)54)38-26-41(57-39-14-6-2-10-32(39)34-18-20-45-47(49(34)57)36-12-4-8-16-43(36)59-45)29(27-55)24-42(38)58-40-15-7-3-11-33(40)35-19-21-46-48(50(35)58)37-13-5-9-17-44(37)60-46;1-56-31-23-28(22-30(25-31)51(52,53)54)40-26-43(57-41-14-6-2-10-32(41)36-18-20-38-34-12-4-8-16-45(34)59-49(38)47(36)57)29(27-55)24-44(40)58-42-15-7-3-11-33(42)37-19-21-39-35-13-5-9-17-46(35)60-50(39)48(37)58/h2-36H;3*2-26H.

What are the key properties of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 3345.62 g/mol, XLogP of 63.42, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;4-[3-isocyano-5-(trifluoromethyl)phenyl]-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 161273301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).