3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile

C59H39N5O2 — CID 147400312

IUPAC3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
SMILESCC(C)(c1c(-c2cccc(C#N)c2)c(N2c3ccccc3Oc3ccccc32)cc(N2c3ccccc3Oc3ccccc32)c1-c1cccc(C#N)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C59H39N5O2/c1-59(2,64-44-23-5-3-21-42(44)43-22-4-6-24-45(43)64)58-56(40-19-15-17-38(33-40)36-60)50(62-46-25-7-11-29-52(46)65-53-30-12-8-26-47(53)62)35-51(57(58)41-20-16-18-39(34-41)37-61)63-48-27-9-13-31-54(48)66-55-32-14-10-28-49(55)63/h3-35H,1-2H3
InChIKeyDOPUZRNNGLGDOR-UHFFFAOYSA-N
MW849.99 g/mol
LogP15.81
Rot. Bonds6

About 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile

3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile (PubChem CID 147400312) has the molecular formula C59H39N5O2 and a molecular weight of 849.99 g/mol. Its IUPAC name is 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
PubChem CID147400312
Molecular FormulaC59H39N5O2
Molecular Weight849.99 g/mol
Exact Mass849.31
IUPAC Name3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
SMILESCC(C)(c1c(-c2cccc(C#N)c2)c(N2c3ccccc3Oc3ccccc32)cc(N2c3ccccc3Oc3ccccc32)c1-c1cccc(C#N)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C59H39N5O2/c1-59(2,64-44-23-5-3-21-42(44)43-22-4-6-24-45(43)64)58-56(40-19-15-17-38(33-40)36-60)50(62-46-25-7-11-29-52(46)65-53-30-12-8-26-47(53)62)35-51(57(58)41-20-16-18-39(34-41)37-61)63-48-27-9-13-31-54(48)66-55-32-14-10-28-49(55)63/h3-35H,1-2H3
InChIKeyDOPUZRNNGLGDOR-UHFFFAOYSA-N
XLogP15.81
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.99
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
CID 139552696
3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile
CID 139552689
3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 139553033
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
CID 139554104
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170133824
3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-5-(4-phenylphenyl)benzonitrile
CID 138612462
3,5-di(carbazol-9-yl)-4-(2-phenoxazin-10-ylphenyl)-2,6-diphenylbenzonitrile
CID 137369277
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 140878302
2-[3-(2-phenoxazin-10-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146542742

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile (CID 147400312) is 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile is CC(C)(c1c(-c2cccc(C#N)c2)c(N2c3ccccc3Oc3ccccc32)cc(N2c3ccccc3Oc3ccccc32)c1-c1cccc(C#N)c1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile?
The InChIKey is DOPUZRNNGLGDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N5O2/c1-59(2,64-44-23-5-3-21-42(44)43-22-4-6-24-45(43)64)58-56(40-19-15-17-38(33-40)36-60)50(62-46-25-7-11-29-52(46)65-53-30-12-8-26-47(53)62)35-51(57(58)41-20-16-18-39(34-41)37-61)63-48-27-9-13-31-54(48)66-55-32-14-10-28-49(55)63/h3-35H,1-2H3.
What are the key properties of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile?
3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile has a molecular weight of 849.99 g/mol, XLogP of 15.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile is sourced from PubChem (CID 147400312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).