2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

C90H54N8 — CID 169035740

IUPAC2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3cccc(-c4cccc(C#N)c4)c3)nc(-c3ccc(-c4ccccc4C#N)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)n2)cc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C90H54N8/c1-93-81-35-17-16-34-74(81)76-43-37-71(55-87(76)98-84-46-40-67(61-25-10-4-11-26-61)52-79(84)80-53-68(41-47-85(80)98)62-27-12-5-13-28-62)90-95-88(69-32-19-31-64(49-69)63-30-18-20-58(48-63)56-91)94-89(96-90)70-36-42-75(73-33-15-14-29-72(73)57-92)86(54-70)97-82-44-38-65(59-21-6-2-7-22-59)50-77(82)78-51-66(39-45-83(78)97)60-23-8-3-9-24-60/h2-55H
InChIKeyCLYIYORAENHEND-UHFFFAOYSA-N
MW1247.48 g/mol
LogP23.03
Rot. Bonds12

About 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 169035740) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID169035740
Molecular FormulaC90H54N8
Molecular Weight1247.48 g/mol
Exact Mass1246.45
IUPAC Name2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3cccc(-c4cccc(C#N)c4)c3)nc(-c3ccc(-c4ccccc4C#N)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)n2)cc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C90H54N8/c1-93-81-35-17-16-34-74(81)76-43-37-71(55-87(76)98-84-46-40-67(61-25-10-4-11-26-61)52-79(84)80-53-68(41-47-85(80)98)62-27-12-5-13-28-62)90-95-88(69-32-19-31-64(49-69)63-30-18-20-58(48-63)56-91)94-89(96-90)70-36-42-75(73-33-15-14-29-72(73)57-92)86(54-70)97-82-44-38-65(59-21-6-2-7-22-59)50-77(82)78-51-66(39-45-83(78)97)60-23-8-3-9-24-60/h2-55H
InChIKeyCLYIYORAENHEND-UHFFFAOYSA-N
XLogP23.03
TPSA100.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.48
LogP ≤ 523.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile with MolForge

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Related Compounds

3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 162681285
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155588470
2-[4-[4,6-bis[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035747
2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 155761229
3-[3-[4,6-bis[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035495
2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035699
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035606
3-(3,6-diphenylcarbazol-9-yl)-4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664824
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
4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163984936
3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 154603206
2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 155646915

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (CID 169035740) is 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3cccc(-c4cccc(C#N)c4)c3)nc(-c3ccc(-c4ccccc4C#N)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)n2)cc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is CLYIYORAENHEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N8/c1-93-81-35-17-16-34-74(81)76-43-37-71(55-87(76)98-84-46-40-67(61-25-10-4-11-26-61)52-79(84)80-53-68(41-47-85(80)98)62-27-12-5-13-28-62)90-95-88(69-32-19-31-64(49-69)63-30-18-20-58(48-63)56-91)94-89(96-90)70-36-42-75(73-33-15-14-29-72(73)57-92)86(54-70)97-82-44-38-65(59-21-6-2-7-22-59)50-77(82)78-51-66(39-45-83(78)97)60-23-8-3-9-24-60/h2-55H.
What are the key properties of 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1247.48 g/mol, XLogP of 23.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(3-cyanophenyl)phenyl]-6-[3-(3,6-diphenylcarbazol-9-yl)-4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 169035740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).