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

C53H31N7 — CID 170444642

IUPAC5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(C#N)c3)nc(-n3c4ccccc4c4ccccc43)n2)c1
InChIInChI=1S/C53H31N7/c54-32-34-12-11-17-39(28-34)51-56-52(58-53(57-51)60-47-20-9-7-18-42(47)43-19-8-10-21-48(43)60)40-24-25-46(41(29-40)33-55)59-49-26-22-37(35-13-3-1-4-14-35)30-44(49)45-31-38(23-27-50(45)59)36-15-5-2-6-16-36/h1-31H
InChIKeyMRQDUIDPDFKZST-UHFFFAOYSA-N
MW765.88 g/mol
LogP12.48
Rot. Bonds6

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

5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 170444642) has the molecular formula C53H31N7 and a molecular weight of 765.88 g/mol. Its IUPAC name is 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile
PubChem CID170444642
Molecular FormulaC53H31N7
Molecular Weight765.88 g/mol
Exact Mass765.26
IUPAC Name5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(C#N)c3)nc(-n3c4ccccc4c4ccccc43)n2)c1
InChIInChI=1S/C53H31N7/c54-32-34-12-11-17-39(28-34)51-56-52(58-53(57-51)60-47-20-9-7-18-42(47)43-19-8-10-21-48(43)60)40-24-25-46(41(29-40)33-55)59-49-26-22-37(35-13-3-1-4-14-35)30-44(49)45-31-38(23-27-50(45)59)36-15-5-2-6-16-36/h1-31H
InChIKeyMRQDUIDPDFKZST-UHFFFAOYSA-N
XLogP12.48
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.88
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126735057
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
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
2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512928
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
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
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
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
4-[3-(3-cyanophenyl)carbazol-9-yl]-2-[2-[3-(3-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003450
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707

Frequently Asked Questions

What is the IUPAC name of 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 170444642) is 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile is N#Cc1cccc(-c2nc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(C#N)c3)nc(-n3c4ccccc4c4ccccc43)n2)c1.
What is the InChIKey of 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The InChIKey is MRQDUIDPDFKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7/c54-32-34-12-11-17-39(28-34)51-56-52(58-53(57-51)60-47-20-9-7-18-42(47)43-19-8-10-21-48(43)60)40-24-25-46(41(29-40)33-55)59-49-26-22-37(35-13-3-1-4-14-35)30-44(49)45-31-38(23-27-50(45)59)36-15-5-2-6-16-36/h1-31H.
What are the key properties of 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile?
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile has a molecular weight of 765.88 g/mol, XLogP of 12.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 170444642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).