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

C77H47N7 — CID 170664824

IUPAC3-(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
SMILES[C-]#[N+]c1ccccc1-c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)c1
InChIInChI=1S/C77H47N7/c1-79-68-30-18-17-29-61(68)60-36-42-73(83-69-38-32-56(51-19-7-2-8-20-51)44-63(69)64-45-57(33-39-70(64)83)52-21-9-3-10-22-52)67(48-60)77-81-75(55-27-15-6-16-28-55)80-76(82-77)62-37-31-50(49-78)43-74(62)84-71-40-34-58(53-23-11-4-12-24-53)46-65(71)66-47-59(35-41-72(66)84)54-25-13-5-14-26-54/h2-48H
InChIKeyGMDCWEZGOARJDF-UHFFFAOYSA-N
MW1070.27 g/mol
LogP19.82
Rot. Bonds10

About 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

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 (PubChem CID 170664824) has the molecular formula C77H47N7 and a molecular weight of 1070.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID170664824
Molecular FormulaC77H47N7
Molecular Weight1070.27 g/mol
Exact Mass1069.39
IUPAC Name3-(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
SMILES[C-]#[N+]c1ccccc1-c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)c1
InChIInChI=1S/C77H47N7/c1-79-68-30-18-17-29-61(68)60-36-42-73(83-69-38-32-56(51-19-7-2-8-20-51)44-63(69)64-45-57(33-39-70(64)83)52-21-9-3-10-22-52)67(48-60)77-81-75(55-27-15-6-16-28-55)80-76(82-77)62-37-31-50(49-78)43-74(62)84-71-40-34-58(53-23-11-4-12-24-53)46-65(71)66-47-59(35-41-72(66)84)54-25-13-5-14-26-54/h2-48H
InChIKeyGMDCWEZGOARJDF-UHFFFAOYSA-N
XLogP19.82
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170664857
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
4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 153432177
4-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-(3,6-diphenylcarbazol-9-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496057
4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871886
4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155636603
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)benzonitrile
CID 134476139
3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664740
2-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile;9-[2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-isocyanophenyl)phenyl]-3,6-bis(4-methylphenyl)carbazole;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 157125901
4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 170664945
4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 163731985
4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-isocyanophenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 169287415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccccc1-c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)c1.
What is the InChIKey of 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?
The InChIKey is GMDCWEZGOARJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47N7/c1-79-68-30-18-17-29-61(68)60-36-42-73(83-69-38-32-56(51-19-7-2-8-20-51)44-63(69)64-45-57(33-39-70(64)83)52-21-9-3-10-22-52)67(48-60)77-81-75(55-27-15-6-16-28-55)80-76(82-77)62-37-31-50(49-78)43-74(62)84-71-40-34-58(53-23-11-4-12-24-53)46-65(71)66-47-59(35-41-72(66)84)54-25-13-5-14-26-54/h2-48H.
What are the key properties of 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?
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 has a molecular weight of 1070.27 g/mol, XLogP of 19.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170664824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).