3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile

C45H28N4O2 — CID 139553033

IUPAC3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile
SMILESCc1c(N2c3ccccc3Oc3ccccc32)c(-c2cccc(C#N)c2)cc(-c2cccc(C#N)c2)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C45H28N4O2/c1-29-44(48-36-16-2-6-20-40(36)50-41-21-7-3-17-37(41)48)34(32-14-10-12-30(24-32)27-46)26-35(33-15-11-13-31(25-33)28-47)45(29)49-38-18-4-8-22-42(38)51-43-23-9-5-19-39(43)49/h2-26H,1H3
InChIKeyQCUQHXNLUUTZMO-UHFFFAOYSA-N
MW656.75 g/mol
LogP12.22
Rot. Bonds4

About 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile

3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile (PubChem CID 139553033) has the molecular formula C45H28N4O2 and a molecular weight of 656.75 g/mol. Its IUPAC name is 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile
PubChem CID139553033
Molecular FormulaC45H28N4O2
Molecular Weight656.75 g/mol
Exact Mass656.22
IUPAC Name3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile
SMILESCc1c(N2c3ccccc3Oc3ccccc32)c(-c2cccc(C#N)c2)cc(-c2cccc(C#N)c2)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C45H28N4O2/c1-29-44(48-36-16-2-6-20-40(36)50-41-21-7-3-17-37(41)48)34(32-14-10-12-30(24-32)27-46)26-35(33-15-11-13-31(25-33)28-47)45(29)49-38-18-4-8-22-42(38)51-43-23-9-5-19-39(43)49/h2-26H,1H3
InChIKeyQCUQHXNLUUTZMO-UHFFFAOYSA-N
XLogP12.22
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 148741443
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170133824
2-[3-(2-phenoxazin-10-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146542742
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
2-[4-[4-[4-(2-cyanophenyl)-2-phenoxazin-10-ylphenyl]-6-[4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-phenoxazin-10-ylphenyl]benzonitrile
CID 163742751
3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 147400312
3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile
CID 139553090
1-methyl-10-[2-methyl-3-(1-methylphenoxazin-10-yl)phenyl]phenoxazine
CID 170244430
3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile
CID 158780113
3-[2,3,4-tri(carbazol-9-yl)-5-(3-cyanophenyl)phenyl]benzonitrile
CID 135130926
5-[2-(2-phenoxazin-10-ylphenyl)phenyl]pyridine-3-carbonitrile
CID 146542731
3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile
CID 146354557

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile?
The IUPAC name of 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile (CID 139553033) is 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile is Cc1c(N2c3ccccc3Oc3ccccc32)c(-c2cccc(C#N)c2)cc(-c2cccc(C#N)c2)c1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile?
The InChIKey is QCUQHXNLUUTZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O2/c1-29-44(48-36-16-2-6-20-40(36)50-41-21-7-3-17-37(41)48)34(32-14-10-12-30(24-32)27-46)26-35(33-15-11-13-31(25-33)28-47)45(29)49-38-18-4-8-22-42(38)51-43-23-9-5-19-39(43)49/h2-26H,1H3.
What are the key properties of 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile?
3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile has a molecular weight of 656.75 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile is sourced from PubChem (CID 139553033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).