3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C59H34N8 — CID 170447156

IUPAC3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(-c2nc(-c3ccc(-c4ccccc4C#N)cc3)nc(-n3c4ccccc4c4ccccc43)n2)c1
InChIInChI=1S/C59H34N8/c60-35-37-26-32-53(66-49-22-10-8-20-45(49)46-31-33-54-55(56(46)66)47-21-9-13-25-52(47)65(54)41-15-2-1-3-16-41)48(34-37)58-62-57(39-29-27-38(28-30-39)42-17-5-4-14-40(42)36-61)63-59(64-58)67-50-23-11-6-18-43(50)44-19-7-12-24-51(44)67/h1-34H
InChIKeyXYMPAPKFABXTBN-UHFFFAOYSA-N
MW854.98 g/mol
LogP13.91
Rot. Bonds6

About 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 170447156) has the molecular formula C59H34N8 and a molecular weight of 854.98 g/mol. Its IUPAC name is 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID170447156
Molecular FormulaC59H34N8
Molecular Weight854.98 g/mol
Exact Mass854.29
IUPAC Name3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(-c2nc(-c3ccc(-c4ccccc4C#N)cc3)nc(-n3c4ccccc4c4ccccc43)n2)c1
InChIInChI=1S/C59H34N8/c60-35-37-26-32-53(66-49-22-10-8-20-45(49)46-31-33-54-55(56(46)66)47-21-9-13-25-52(47)65(54)41-15-2-1-3-16-41)48(34-37)58-62-57(39-29-27-38(28-30-39)42-17-5-4-14-40(42)36-61)63-59(64-58)67-50-23-11-6-18-43(50)44-19-7-12-24-51(44)67/h1-34H
InChIKeyXYMPAPKFABXTBN-UHFFFAOYSA-N
XLogP13.91
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.98
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 170268316
5-[4-carbazol-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 163238684
3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 166983956
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170444631
4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170664741
4-[4-[5-cyano-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170279039
5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170444565
2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155232661
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170445850
4-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-3-phenylbenzonitrile
CID 146180146
4-[4-[4-(3-cyanophenyl)-3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170664969
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170670829

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 170447156) is 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(-c2nc(-c3ccc(-c4ccccc4C#N)cc3)nc(-n3c4ccccc4c4ccccc43)n2)c1.
What is the InChIKey of 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is XYMPAPKFABXTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N8/c60-35-37-26-32-53(66-49-22-10-8-20-45(49)46-31-33-54-55(56(46)66)47-21-9-13-25-52(47)65(54)41-15-2-1-3-16-41)48(34-37)58-62-57(39-29-27-38(28-30-39)42-17-5-4-14-40(42)36-61)63-59(64-58)67-50-23-11-6-18-43(50)44-19-7-12-24-51(44)67/h1-34H.
What are the key properties of 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 854.98 g/mol, XLogP of 13.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 170447156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).