4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile

C26H12N6 — CID 72540011

IUPAC4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile
SMILES[C-]#[N+]N=C1c2ccccc2-c2nc(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)nc21
InChIInChI=1S/C26H12N6/c1-29-32-25-21-5-3-2-4-20(21)24-26(25)31-23(19-12-8-17(15-28)9-13-19)22(30-24)18-10-6-16(14-27)7-11-18/h2-13H
InChIKeyHTWDSARVGCMJLF-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.21
Rot. Bonds2

About 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile

4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile (PubChem CID 72540011) has the molecular formula C26H12N6 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile
PubChem CID72540011
Molecular FormulaC26H12N6
Molecular Weight408.42 g/mol
Exact Mass408.11
IUPAC Name4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile
SMILES[C-]#[N+]N=C1c2ccccc2-c2nc(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)nc21
InChIInChI=1S/C26H12N6/c1-29-32-25-21-5-3-2-4-20(21)24-26(25)31-23(19-12-8-17(15-28)9-13-19)22(30-24)18-10-6-16(14-27)7-11-18/h2-13H
InChIKeyHTWDSARVGCMJLF-UHFFFAOYSA-N
XLogP5.21
TPSA90.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis(4-cyanophenyl)indeno[1,2-b]pyrazin-9-ylidene]propanedinitrile
CID 88562756
[(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide
CID 123956063
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine
CID 172982903
4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509423
4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509347
(E)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;(E)-2,3-bis(4-fluorophenyl)-N-isocyanoindeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-2,3-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-3-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine
CID 172943629
4-[4-[4-[2-[11-[2-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 165151219
4-[2-[4-[2-[11-[2-[4-[2-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 165151646
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(3-methylquinoxalin-2-yl)benzonitrile
CID 58090541
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile (CID 72540011) is 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile is [C-]#[N+]N=C1c2ccccc2-c2nc(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)nc21.
What is the InChIKey of 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile?
The InChIKey is HTWDSARVGCMJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N6/c1-29-32-25-21-5-3-2-4-20(21)24-26(25)31-23(19-12-8-17(15-28)9-13-19)22(30-24)18-10-6-16(14-27)7-11-18/h2-13H.
What are the key properties of 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile?
4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile has a molecular weight of 408.42 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile is sourced from PubChem (CID 72540011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).