4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine

C69H45N9 — CID 160961914

IUPAC4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine
SMILESN#Cc1ccc(-c2cnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.[C-]#[N+]c1cccc(-c2cnc(-c3ccccc3)c(-c3ccccc3)n2)c1.[C-]#[N+]c1ccccc1-c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/3C23H15N3/c1-24-20-15-9-8-14-19(20)21-16-25-22(17-10-4-2-5-11-17)23(26-21)18-12-6-3-7-13-18;1-24-20-14-8-13-19(15-20)21-16-25-22(17-9-4-2-5-10-17)23(26-21)18-11-6-3-7-12-18;24-15-17-11-13-18(14-12-17)21-16-25-22(19-7-3-1-4-8-19)23(26-21)20-9-5-2-6-10-20/h2*2-16H;1-14,16H
InChIKeySXCOYMNFELVKSK-UHFFFAOYSA-N
MW1000.18 g/mol
LogP17.41
Rot. Bonds9

About 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine

4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine (PubChem CID 160961914) has the molecular formula C69H45N9 and a molecular weight of 1000.18 g/mol. Its IUPAC name is 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine.

Molecular Properties

Compound Name4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine
PubChem CID160961914
Molecular FormulaC69H45N9
Molecular Weight1000.18 g/mol
Exact Mass999.38
IUPAC Name4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine
SMILESN#Cc1ccc(-c2cnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.[C-]#[N+]c1cccc(-c2cnc(-c3ccccc3)c(-c3ccccc3)n2)c1.[C-]#[N+]c1ccccc1-c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/3C23H15N3/c1-24-20-15-9-8-14-19(20)21-16-25-22(17-10-4-2-5-11-17)23(26-21)18-12-6-3-7-13-18;1-24-20-14-8-13-19(15-20)21-16-25-22(17-9-4-2-5-10-17)23(26-21)18-11-6-3-7-12-18;24-15-17-11-13-18(14-12-17)21-16-25-22(19-7-3-1-4-8-19)23(26-21)20-9-5-2-6-10-20/h2*2-16H;1-14,16H
InChIKeySXCOYMNFELVKSK-UHFFFAOYSA-N
XLogP17.41
TPSA109.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.18
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,7-Diphenyl-1,10-phenanthroline
CID 72812
5-(2-Methylquinolin-7-yl)-2-phenylnicotinonitrile
CID 46888089
Bis(1,10-phenanthroline)copper(2+)
CID 146186
Tris(1,10-phenanthroline)iron(2+)
CID 84602
N-(4-phenylphenyl)-1-(3-piperidin-1-ylpropyl)-7-quinolin-3-ylquinolin-4-imine
CID 72703488
4-[1-[4-(2,6-Dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile
CID 162648316
1,10-Phenanthroline-2-carbonitrile
CID 680341
Tris(1,10-phenanthroline); dichlororuthenium
CID 6096197
Bis(cyano-C)bis(1,10-phenanthroline-N1,N10)iron
CID 167165
Dichlororuthenium--4,7-diphenyl-1,10-phenanthroline (1/3)
CID 11980975
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile
CID 118723888
2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile
CID 162653149

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine?
The IUPAC name of 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine (CID 160961914) is 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine.
What is the SMILES notation for 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine?
The canonical SMILES for 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine is N#Cc1ccc(-c2cnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.[C-]#[N+]c1cccc(-c2cnc(-c3ccccc3)c(-c3ccccc3)n2)c1.[C-]#[N+]c1ccccc1-c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine?
The InChIKey is SXCOYMNFELVKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H15N3/c1-24-20-15-9-8-14-19(20)21-16-25-22(17-10-4-2-5-11-17)23(26-21)18-12-6-3-7-13-18;1-24-20-14-8-13-19(15-20)21-16-25-22(17-9-4-2-5-10-17)23(26-21)18-11-6-3-7-12-18;24-15-17-11-13-18(14-12-17)21-16-25-22(19-7-3-1-4-8-19)23(26-21)20-9-5-2-6-10-20/h2*2-16H;1-14,16H.
What are the key properties of 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine?
4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine has a molecular weight of 1000.18 g/mol, XLogP of 17.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine is sourced from PubChem (CID 160961914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).