3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C58H36N6 — CID 170097155

IUPAC3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)cc54)c3)n2)c1
InChIInChI=1S/C58H36N6/c59-37-38-14-13-19-43(34-38)57-60-56(42-28-26-40(27-29-42)39-15-3-1-4-16-39)61-58(62-57)44-30-32-46(41-17-5-2-6-18-41)54(35-44)64-53-25-12-9-22-49(53)50-33-31-45(36-55(50)64)63-51-23-10-7-20-47(51)48-21-8-11-24-52(48)63/h1-36H
InChIKeyHJIKWVLZSMGJFV-UHFFFAOYSA-N
MW816.97 g/mol
LogP14.27
Rot. Bonds7

About 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 170097155) has the molecular formula C58H36N6 and a molecular weight of 816.97 g/mol. Its IUPAC name is 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID170097155
Molecular FormulaC58H36N6
Molecular Weight816.97 g/mol
Exact Mass816.30
IUPAC Name3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)cc54)c3)n2)c1
InChIInChI=1S/C58H36N6/c59-37-38-14-13-19-43(34-38)57-60-56(42-28-26-40(27-29-42)39-15-3-1-4-16-39)61-58(62-57)44-30-32-46(41-17-5-2-6-18-41)54(35-44)64-53-25-12-9-22-49(53)50-33-31-45(36-55(50)64)63-51-23-10-7-20-47(51)48-21-8-11-24-52(48)63/h1-36H
InChIKeyHJIKWVLZSMGJFV-UHFFFAOYSA-N
XLogP14.27
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-carbazol-9-yl-4-[4-[3-carbazol-9-yl-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170136080
2-carbazol-9-yl-9-[2-phenyl-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170096976
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 142533865
3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 147991874
3-[2-carbazol-9-yl-4-[4-phenyl-6-(1-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 139303465
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-(3-cyanophenyl)carbazol-9-yl]-4-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003306
3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421286
3-[4-[3-carbazol-9-yl-4-(3-phenylphenyl)phenyl]-6-(1-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 139303341
2,7-di(carbazol-9-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-4-ylphenyl]carbazole
CID 167262180
4-carbazol-9-yl-3-[4-[2-carbazol-9-yl-4-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664743
9-[3-[4-[4-(3-carbazol-9-yl-4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 139303393

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 170097155) is 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)cc54)c3)n2)c1.
What is the InChIKey of 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is HJIKWVLZSMGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6/c59-37-38-14-13-19-43(34-38)57-60-56(42-28-26-40(27-29-42)39-15-3-1-4-16-39)61-58(62-57)44-30-32-46(41-17-5-2-6-18-41)54(35-44)64-53-25-12-9-22-49(53)50-33-31-45(36-55(50)64)63-51-23-10-7-20-47(51)48-21-8-11-24-52(48)63/h1-36H.
What are the key properties of 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 816.97 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-carbazol-9-ylcarbazol-9-yl)-4-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 170097155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).