3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile

C48H28N6 — CID 167011869

IUPAC3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)nc2C#N)ccc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21
InChIInChI=1S/C48H28N6/c49-29-34-28-33(45-39(30-50)51-46(31-14-4-1-5-15-31)47(52-45)32-16-6-2-7-17-32)24-26-40(34)54-41-22-12-10-20-36(41)37-25-27-43-44(48(37)54)38-21-11-13-23-42(38)53(43)35-18-8-3-9-19-35/h1-28H
InChIKeyPNNKNDJXRLEMDN-UHFFFAOYSA-N
MW688.79 g/mol
LogP11.42
Rot. Bonds5

About 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile

3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile (PubChem CID 167011869) has the molecular formula C48H28N6 and a molecular weight of 688.79 g/mol. Its IUPAC name is 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile
PubChem CID167011869
Molecular FormulaC48H28N6
Molecular Weight688.79 g/mol
Exact Mass688.24
IUPAC Name3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)nc2C#N)ccc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21
InChIInChI=1S/C48H28N6/c49-29-34-28-33(45-39(30-50)51-46(31-14-4-1-5-15-31)47(52-45)32-16-6-2-7-17-32)24-26-40(34)54-41-22-12-10-20-36(41)37-25-27-43-44(48(37)54)38-21-11-13-23-42(38)53(43)35-18-8-3-9-19-35/h1-28H
InChIKeyPNNKNDJXRLEMDN-UHFFFAOYSA-N
XLogP11.42
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163795188
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
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
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
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100715
2-(5,12-diphenylindolo[3,2-c]carbazol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582346
5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 170253873
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
2-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582345
4-(5-phenylindolo[3,2-c]carbazol-12-yl)naphthalene-1-carbonitrile
CID 170268509
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 170268316

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile?
The IUPAC name of 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile (CID 167011869) is 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile?
The canonical SMILES for 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)nc2C#N)ccc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21.
What is the InChIKey of 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile?
The InChIKey is PNNKNDJXRLEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6/c49-29-34-28-33(45-39(30-50)51-46(31-14-4-1-5-15-31)47(52-45)32-16-6-2-7-17-32)24-26-40(34)54-41-22-12-10-20-36(41)37-25-27-43-44(48(37)54)38-21-11-13-23-42(38)53(43)35-18-8-3-9-19-35/h1-28H.
What are the key properties of 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile?
3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile has a molecular weight of 688.79 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-5,6-diphenylpyrazine-2-carbonitrile is sourced from PubChem (CID 167011869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).