3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile

C227H204N24 — CID 157362938

About 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile

3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile (PubChem CID 157362938) has the molecular formula C227H204N24 and a molecular weight of 3268.30 g/mol. Its IUPAC name is 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
• PubChem CID: 157362938
• Molecular Formula: C227H204N24
• Molecular Weight: 3268.30 g/mol
• Exact Mass: 3265.67
• IUPAC Name: 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
• SMILES: CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccncn3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccncn2)cc1.CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3cnccn3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2cnccn2)cc1.N#Cc1cnc(-c2c(-c3cnc(C#N)cn3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-c2cnc(C#N)cn2)cn1.[C-]#[N+]c1cc(C#N)cc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3cc(C#N)cc([N+]#[C-])c3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C62H58N4.C57H30N12.2C54H58N4/c1-59(2,3)47-23-15-41(16-24-47)53-54(42-17-25-48(26-18-42)60(4,5)6)58(46-32-40(38-64)34-52(36-46)66-14)56(44-21-29-50(30-22-44)62(10,11)12)55(43-19-27-49(28-20-43)61(7,8)9)57(53)45-31-39(37-63)33-51(35-45)65-13;58-25-34-28-64-43(31-61-34)52-53(44-32-62-35(26-59)29-65-44)55(67-46-19-7-1-13-37(46)38-14-2-8-20-47(38)67)57(69-50-23-11-5-17-41(50)42-18-6-12-24-51(42)69)56(54(52)45-33-63-36(27-60)30-66-45)68-48-21-9-3-15-39(48)40-16-4-10-22-49(40)68;1-51(2,3)39-21-13-35(14-22-39)45-46(36-15-23-40(24-16-36)52(4,5)6)50(44-34-56-30-32-58-44)48(38-19-27-42(28-20-38)54(10,11)12)47(49(45)43-33-55-29-31-57-43)37-17-25-41(26-18-37)53(7,8)9;1-51(2,3)39-21-13-35(14-22-39)45-46(36-15-23-40(24-16-36)52(4,5)6)50(44-30-32-56-34-58-44)48(38-19-27-42(28-20-38)54(10,11)12)47(49(45)43-29-31-55-33-57-43)37-17-25-41(26-18-37)53(7,8)9/h15-36H,1-12H3;1-24,28-33H;2*13-34H,1-12H3
• InChIKey: BIVUAVLCUDRQAM-UHFFFAOYSA-N
• XLogP: 58.60
• TPSA: 322.92 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3268.30
LogP ≤ 5	58.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?

The IUPAC name of 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile (CID 157362938) is 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile.

What is the SMILES notation for 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?

The canonical SMILES for 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile is CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccncn3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccncn2)cc1.CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3cnccn3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2cnccn2)cc1.N#Cc1cnc(-c2c(-c3cnc(C#N)cn3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-c2cnc(C#N)cn2)cn1.[C-]#[N+]c1cc(C#N)cc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3cc(C#N)cc([N+]#[C-])c3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?

The InChIKey is BIVUAVLCUDRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N4.C57H30N12.2C54H58N4/c1-59(2,3)47-23-15-41(16-24-47)53-54(42-17-25-48(26-18-42)60(4,5)6)58(46-32-40(38-64)34-52(36-46)66-14)56(44-21-29-50(30-22-44)62(10,11)12)55(43-19-27-49(28-20-43)61(7,8)9)57(53)45-31-39(37-63)33-51(35-45)65-13;58-25-34-28-64-43(31-61-34)52-53(44-32-62-35(26-59)29-65-44)55(67-46-19-7-1-13-37(46)38-14-2-8-20-47(38)67)57(69-50-23-11-5-17-41(50)42-18-6-12-24-51(42)69)56(54(52)45-33-63-36(27-60)30-66-45)68-48-21-9-3-15-39(48)40-16-4-10-22-49(40)68;1-51(2,3)39-21-13-35(14-22-39)45-46(36-15-23-40(24-16-36)52(4,5)6)50(44-34-56-30-32-58-44)48(38-19-27-42(28-20-38)54(10,11)12)47(49(45)43-33-55-29-31-57-43)37-17-25-41(26-18-37)53(7,8)9;1-51(2,3)39-21-13-35(14-22-39)45-46(36-15-23-40(24-16-36)52(4,5)6)50(44-30-32-56-34-58-44)48(38-19-27-42(28-20-38)54(10,11)12)47(49(45)43-29-31-55-33-57-43)37-17-25-41(26-18-37)53(7,8)9/h15-36H,1-12H3;1-24,28-33H;2*13-34H,1-12H3.

What are the key properties of 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?

3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile has a molecular weight of 3268.30 g/mol, XLogP of 58.60, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 157362938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).