4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile

C45H28N4O2 — CID 154990028

IUPAC4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)c2cc(N3c4ccccc4Oc4ccccc43)cc(N3c4ccccc4Oc4ccccc43)c2)cc1
InChIInChI=1S/C45H28N4O2/c46-28-30-17-21-32(22-18-30)45(33-23-19-31(29-47)20-24-33)34-25-35(48-37-9-1-5-13-41(37)50-42-14-6-2-10-38(42)48)27-36(26-34)49-39-11-3-7-15-43(39)51-44-16-8-4-12-40(44)49/h1-27,45H
InChIKeyHNLZBWOVAZZRLX-UHFFFAOYSA-N
MW656.75 g/mol
LogP11.76
Rot. Bonds5

About 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile

4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile (PubChem CID 154990028) has the molecular formula C45H28N4O2 and a molecular weight of 656.75 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile
PubChem CID154990028
Molecular FormulaC45H28N4O2
Molecular Weight656.75 g/mol
Exact Mass656.22
IUPAC Name4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)c2cc(N3c4ccccc4Oc4ccccc43)cc(N3c4ccccc4Oc4ccccc43)c2)cc1
InChIInChI=1S/C45H28N4O2/c46-28-30-17-21-32(22-18-30)45(33-23-19-31(29-47)20-24-33)34-25-35(48-37-9-1-5-13-41(37)50-42-14-6-2-10-38(42)48)27-36(26-34)49-39-11-3-7-15-43(39)51-44-16-8-4-12-40(44)49/h1-27,45H
InChIKeyHNLZBWOVAZZRLX-UHFFFAOYSA-N
XLogP11.76
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenoxazin-10-ylbenzoyl)benzonitrile
CID 140898234
2,6-bis(4-phenoxazin-10-ylphenyl)pyridine-4-carbonitrile
CID 155034855
10-(3-methyl-5-phenoxazin-10-ylphenyl)phenoxazine
CID 145413452
3-[3-cyano-2,5-di(phenoxazin-10-yl)phenyl]-2,5-di(phenoxazin-10-yl)benzonitrile
CID 135273556
5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile
CID 163512312
4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile
CID 140878435
4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
CID 150609775
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
ethane;10-phenylphenoxazine
CID 123756019
3-(3-amino-5-phenoxazin-10-ylphenyl)-5-phenoxazin-10-ylaniline
CID 129291729
10-(3,5-diisocyanophenyl)phenoxazine
CID 159346835
2,6-di(phenoxazin-10-yl)anthracene-9,10-dione
CID 144761593

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile (CID 154990028) is 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile is N#Cc1ccc(C(c2ccc(C#N)cc2)c2cc(N3c4ccccc4Oc4ccccc43)cc(N3c4ccccc4Oc4ccccc43)c2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile?
The InChIKey is HNLZBWOVAZZRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O2/c46-28-30-17-21-32(22-18-30)45(33-23-19-31(29-47)20-24-33)34-25-35(48-37-9-1-5-13-41(37)50-42-14-6-2-10-38(42)48)27-36(26-34)49-39-11-3-7-15-43(39)51-44-16-8-4-12-40(44)49/h1-27,45H.
What are the key properties of 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile?
4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile has a molecular weight of 656.75 g/mol, XLogP of 11.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 154990028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).