4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile

C63H36N6O3 — CID 140878435

IUPAC4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c(N3c4ccccc4Oc4ccccc43)c(-c3ccc(C#N)cc3)c(N3c4ccccc4Oc4ccccc43)c(-c3ccc(C#N)cc3)c2N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C63H36N6O3/c1-66-45-36-34-44(35-37-45)60-62(68-48-16-4-10-22-54(48)71-55-23-11-5-17-49(55)68)58(42-30-26-40(38-64)27-31-42)61(67-46-14-2-8-20-52(46)70-53-21-9-3-15-47(53)67)59(43-32-28-41(39-65)29-33-43)63(60)69-50-18-6-12-24-56(50)72-57-25-13-7-19-51(57)69/h2-37H
InChIKeyAZMCKKUMUDQGFX-UHFFFAOYSA-N
MW925.02 g/mol
LogP17.71
Rot. Bonds6

About 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile

4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile (PubChem CID 140878435) has the molecular formula C63H36N6O3 and a molecular weight of 925.02 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile
PubChem CID140878435
Molecular FormulaC63H36N6O3
Molecular Weight925.02 g/mol
Exact Mass924.28
IUPAC Name4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c(N3c4ccccc4Oc4ccccc43)c(-c3ccc(C#N)cc3)c(N3c4ccccc4Oc4ccccc43)c(-c3ccc(C#N)cc3)c2N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C63H36N6O3/c1-66-45-36-34-44(35-37-45)60-62(68-48-16-4-10-22-54(48)71-55-23-11-5-17-49(55)68)58(42-30-26-40(38-64)27-31-42)61(67-46-14-2-8-20-52(46)70-53-21-9-3-15-47(53)67)59(43-32-28-41(39-65)29-33-43)63(60)69-50-18-6-12-24-56(50)72-57-25-13-7-19-51(57)69/h2-37H
InChIKeyAZMCKKUMUDQGFX-UHFFFAOYSA-N
XLogP17.71
TPSA89.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.02
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-isocyanophenyl)benzonitrile
CID 22899905
2,6-bis(4-phenoxazin-10-ylphenyl)pyridine-4-carbonitrile
CID 155034855
4-[(4-cyanophenyl)-[3,5-di(phenoxazin-10-yl)phenyl]methyl]benzonitrile
CID 154990028
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile
CID 159609421
3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 122606818
10-(3,5-diisocyanophenyl)phenoxazine
CID 159346835
4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
CID 164784541
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile (CID 140878435) is 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2c(N3c4ccccc4Oc4ccccc43)c(-c3ccc(C#N)cc3)c(N3c4ccccc4Oc4ccccc43)c(-c3ccc(C#N)cc3)c2N2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile?
The InChIKey is AZMCKKUMUDQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N6O3/c1-66-45-36-34-44(35-37-45)60-62(68-48-16-4-10-22-54(48)71-55-23-11-5-17-49(55)68)58(42-30-26-40(38-64)27-31-42)61(67-46-14-2-8-20-52(46)70-53-21-9-3-15-47(53)67)59(43-32-28-41(39-65)29-33-43)63(60)69-50-18-6-12-24-56(50)72-57-25-13-7-19-51(57)69/h2-37H.
What are the key properties of 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile?
4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile has a molecular weight of 925.02 g/mol, XLogP of 17.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile is sourced from PubChem (CID 140878435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).