3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

C156H88N20 — CID 159348703

About 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 159348703) has the molecular formula C156H88N20 and a molecular weight of 2242.56 g/mol. Its IUPAC name is 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 159348703
• Molecular Formula: C156H88N20
• Molecular Weight: 2242.56 g/mol
• Exact Mass: 2240.75
• IUPAC Name: 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc([N+]#[C-])c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccncc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)c1.[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccncc1-n1c2ccc(-c3ccccc3C#N)cc2c2cc(-c3ccccc3[N+]#[C-])ccc21
• InChI: InChI=1S/2C78H44N10/c1-81-62-23-11-21-55(39-62)59-27-30-71-66(43-59)67-44-60(56-22-12-24-63(40-56)82-2)28-31-72(67)87(71)70-34-29-61(78-85-76(51-15-5-3-6-16-51)84-77(86-78)52-17-7-4-8-18-52)45-65(70)64-35-36-83-48-75(64)88-73-32-25-57(53-19-9-13-49(37-53)46-79)41-68(73)69-42-58(26-33-74(69)88)54-20-10-14-50(38-54)47-80;1-81-68-27-15-13-25-60(68)53-31-36-72-66(43-53)64-41-51(58-23-11-9-21-56(58)46-79)29-34-71(64)87(72)70-38-33-55(78-85-76(49-17-5-3-6-18-49)84-77(86-78)50-19-7-4-8-20-50)45-63(70)62-39-40-83-48-75(62)88-73-35-30-52(59-24-12-10-22-57(59)47-80)42-65(73)67-44-54(32-37-74(67)88)61-26-14-16-28-69(61)82-2/h2*3-45,48H
• InChIKey: LHBARYKLXVJZBN-UHFFFAOYSA-N
• XLogP: 39.28
• TPSA: 235.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.56
LogP ≤ 5	39.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 159348703) is 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc([N+]#[C-])c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccncc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)c1.[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccncc1-n1c2ccc(-c3ccccc3C#N)cc2c2cc(-c3ccccc3[N+]#[C-])ccc21.

What is the InChIKey of 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is LHBARYKLXVJZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C78H44N10/c1-81-62-23-11-21-55(39-62)59-27-30-71-66(43-59)67-44-60(56-22-12-24-63(40-56)82-2)28-31-72(67)87(71)70-34-29-61(78-85-76(51-15-5-3-6-16-51)84-77(86-78)52-17-7-4-8-18-52)45-65(70)64-35-36-83-48-75(64)88-73-32-25-57(53-19-9-13-49(37-53)46-79)41-68(73)69-42-58(26-33-74(69)88)54-20-10-14-50(38-54)47-80;1-81-68-27-15-13-25-60(68)53-31-36-72-66(43-53)64-41-51(58-23-11-9-21-56(58)46-79)29-34-71(64)87(72)70-38-33-55(78-85-76(49-17-5-3-6-18-49)84-77(86-78)50-19-7-4-8-20-50)45-63(70)62-39-40-83-48-75(62)88-73-35-30-52(59-24-12-10-22-57(59)47-80)42-65(73)67-44-54(32-37-74(67)88)61-26-14-16-28-69(61)82-2/h2*3-45,48H.

What are the key properties of 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 2242.56 g/mol, XLogP of 39.28, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 159348703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).