5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile

C57H30N12 — CID 164789137

IUPAC5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
SMILES[C-]#[N+]c1cnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c2-n2c3ccccc3c3ccccc32)cn1
InChIInChI=1S/C57H30N12/c1-60-51-33-65-44(32-66-51)54-56(68-47-22-10-4-16-38(47)39-17-5-11-23-48(39)68)52(42-30-61-34(26-58)28-63-42)55(67-45-20-8-2-14-36(45)37-15-3-9-21-46(37)67)53(43-31-62-35(27-59)29-64-43)57(54)69-49-24-12-6-18-40(49)41-19-7-13-25-50(41)69/h2-25,28-33H
InChIKeyVIHJEWAYYNJSAW-UHFFFAOYSA-N
MW882.95 g/mol
LogP12.64
Rot. Bonds6

About 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile

5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile (PubChem CID 164789137) has the molecular formula C57H30N12 and a molecular weight of 882.95 g/mol. Its IUPAC name is 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
PubChem CID164789137
Molecular FormulaC57H30N12
Molecular Weight882.95 g/mol
Exact Mass882.27
IUPAC Name5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
SMILES[C-]#[N+]c1cnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c2-n2c3ccccc3c3ccccc32)cn1
InChIInChI=1S/C57H30N12/c1-60-51-33-65-44(32-66-51)54-56(68-47-22-10-4-16-38(47)39-17-5-11-23-48(39)68)52(42-30-61-34(26-58)28-63-42)55(67-45-20-8-2-14-36(45)37-15-3-9-21-46(37)67)53(43-31-62-35(27-59)29-64-43)57(54)69-49-24-12-6-18-40(49)41-19-7-13-25-50(41)69/h2-25,28-33H
InChIKeyVIHJEWAYYNJSAW-UHFFFAOYSA-N
XLogP12.64
TPSA144.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.95
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile
CID 135135980
6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile
CID 140878466
5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878323
3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
CID 157362938
6-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 135136225
5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile
CID 140745591
6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile
CID 155138629
2-[2,3,5,6-tetra(carbazol-9-yl)-4-pyridinyl]quinoxaline-6,7-dicarbonitrile
CID 146512454
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile
CID 170652154

Frequently Asked Questions

What is the IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile (CID 164789137) is 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile is [C-]#[N+]c1cnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c2-n2c3ccccc3c3ccccc32)cn1.
What is the InChIKey of 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?
The InChIKey is VIHJEWAYYNJSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N12/c1-60-51-33-65-44(32-66-51)54-56(68-47-22-10-4-16-38(47)39-17-5-11-23-48(39)68)52(42-30-61-34(26-58)28-63-42)55(67-45-20-8-2-14-36(45)37-15-3-9-21-46(37)67)53(43-31-62-35(27-59)29-64-43)57(54)69-49-24-12-6-18-40(49)41-19-7-13-25-50(41)69/h2-25,28-33H.
What are the key properties of 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile?
5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile has a molecular weight of 882.95 g/mol, XLogP of 12.64, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 164789137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).