2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C200H103F9N20O4S2 — CID 159561087

About 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 159561087) has the molecular formula C200H103F9N20O4S2 and a molecular weight of 3085.28 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
• PubChem CID: 159561087
• Molecular Formula: C200H103F9N20O4S2
• Molecular Weight: 3085.28 g/mol
• Exact Mass: 3082.78
• IUPAC Name: 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
• SMILES: Cc1cccc(C#N)c1-c1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
• InChI: InChI=1S/C51H25F3N4O2.C51H25F3N4S2.C51H28N4O2.C47H25F3N8/c1-56-39-16-10-15-38(51(52,53)54)46(39)28-25-42(57-40-17-6-2-11-29(40)33-21-23-35-31-13-4-8-19-44(31)59-49(35)47(33)57)37(27-55)43(26-28)58-41-18-7-3-12-30(41)34-22-24-36-32-14-5-9-20-45(32)60-50(36)48(34)58;1-56-37-16-10-15-36(51(52,53)54)46(37)28-25-40(57-38-17-6-2-11-29(38)31-21-23-44-47(49(31)57)33-13-4-8-19-42(33)59-44)35(27-55)41(26-28)58-39-18-7-3-12-30(39)32-22-24-45-48(50(32)58)34-14-5-9-20-43(34)60-45;1-29-11-10-12-30(27-52)47(29)31-25-41(54-39-17-6-2-13-32(39)34-21-23-45-48(50(34)54)36-15-4-8-19-43(36)56-45)38(28-53)42(26-31)55-40-18-7-3-14-33(40)35-22-24-46-49(51(35)55)37-16-5-9-20-44(37)57-46;1-52-37-12-6-11-36(47(48,49)50)44(37)30-25-42(57-38-13-4-2-9-31(38)33-17-15-28(23-40(33)57)45-53-19-7-20-54-45)35(27-51)43(26-30)58-39-14-5-3-10-32(39)34-18-16-29(24-41(34)58)46-55-21-8-22-56-46/h2*2-26H;2-26H,1H3;2-26H
• InChIKey: MGQAXUVYGISIII-UHFFFAOYSA-N
• XLogP: 55.81
• TPSA: 275.59 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3085.28
LogP ≤ 5	55.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 159561087) is 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is Cc1cccc(C#N)c1-c1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.

What is the InChIKey of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?

The InChIKey is MGQAXUVYGISIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2.C51H25F3N4S2.C51H28N4O2.C47H25F3N8/c1-56-39-16-10-15-38(51(52,53)54)46(39)28-25-42(57-40-17-6-2-11-29(40)33-21-23-35-31-13-4-8-19-44(31)59-49(35)47(33)57)37(27-55)43(26-28)58-41-18-7-3-12-30(41)34-22-24-36-32-14-5-9-20-45(32)60-50(36)48(34)58;1-56-37-16-10-15-36(51(52,53)54)46(37)28-25-40(57-38-17-6-2-11-29(38)31-21-23-44-47(49(31)57)33-13-4-8-19-42(33)59-44)35(27-55)41(26-28)58-39-18-7-3-12-30(39)32-22-24-45-48(50(32)58)34-14-5-9-20-43(34)60-45;1-29-11-10-12-30(27-52)47(29)31-25-41(54-39-17-6-2-13-32(39)34-21-23-45-48(50(34)54)36-15-4-8-19-43(36)56-45)38(28-53)42(26-31)55-40-18-7-3-14-33(40)35-22-24-46-49(51(35)55)37-16-5-9-20-44(37)57-46;1-52-37-12-6-11-36(47(48,49)50)44(37)30-25-42(57-38-13-4-2-9-31(38)33-17-15-28(23-40(33)57)45-53-19-7-20-54-45)35(27-51)43(26-30)58-39-14-5-3-10-32(39)34-18-16-29(24-41(34)58)46-55-21-8-22-56-46/h2*2-26H;2-26H,1H3;2-26H.

What are the key properties of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?

2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 3085.28 g/mol, XLogP of 55.81, 14 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2-cyano-6-methylphenyl)benzonitrile;2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 159561087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).