2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile

C54H35N3O3 — CID 58795318

IUPAC2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1ccc(-c2cccc(Oc3ccc(C4(c5ccc(Oc6cccc(C)c6C#N)cc5)c5ccccc5-c5ccccc54)cc3)c2C#N)cc1-c1nc2ccccc2o1
InChIInChI=1S/C54H35N3O3/c1-34-11-9-19-50(45(34)32-55)58-39-27-23-37(24-28-39)54(47-15-5-3-12-42(47)43-13-4-6-16-48(43)54)38-25-29-40(30-26-38)59-51-20-10-14-41(46(51)33-56)36-22-21-35(2)44(31-36)53-57-49-17-7-8-18-52(49)60-53/h3-31H,1-2H3
InChIKeyIKBAVAULSPKQMG-UHFFFAOYSA-N
MW773.89 g/mol
LogP13.47
Rot. Bonds8

About 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile

2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 58795318) has the molecular formula C54H35N3O3 and a molecular weight of 773.89 g/mol. Its IUPAC name is 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
PubChem CID58795318
Molecular FormulaC54H35N3O3
Molecular Weight773.89 g/mol
Exact Mass773.27
IUPAC Name2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1ccc(-c2cccc(Oc3ccc(C4(c5ccc(Oc6cccc(C)c6C#N)cc5)c5ccccc5-c5ccccc54)cc3)c2C#N)cc1-c1nc2ccccc2o1
InChIInChI=1S/C54H35N3O3/c1-34-11-9-19-50(45(34)32-55)58-39-27-23-37(24-28-39)54(47-15-5-3-12-42(47)43-13-4-6-16-48(43)54)38-25-29-40(30-26-38)59-51-20-10-14-41(46(51)33-56)36-22-21-35(2)44(31-36)53-57-49-17-7-8-18-52(49)60-53/h3-31H,1-2H3
InChIKeyIKBAVAULSPKQMG-UHFFFAOYSA-N
XLogP13.47
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.89
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
CID 164803831
2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
CID 147775422
2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
CID 91578378
2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
CID 170296414
3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 155067679
N-[2-[4-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 171754663
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 166924177
2-phenyl-6-(9-phenylfluoren-9-yl)-1,3-benzoxazole
CID 146581616
4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
2-phenyl-5-[9-(2-phenyl-1,3-benzoxazol-5-yl)fluoren-9-yl]-1,3-benzoxazole
CID 171048416
9-dibenzofuran-2-yl-N-[4-[2-(2-methylphenyl)phenoxy]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 122595299

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (CID 58795318) is 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile is Cc1ccc(-c2cccc(Oc3ccc(C4(c5ccc(Oc6cccc(C)c6C#N)cc5)c5ccccc5-c5ccccc54)cc3)c2C#N)cc1-c1nc2ccccc2o1.
What is the InChIKey of 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
The InChIKey is IKBAVAULSPKQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O3/c1-34-11-9-19-50(45(34)32-55)58-39-27-23-37(24-28-39)54(47-15-5-3-12-42(47)43-13-4-6-16-48(43)54)38-25-29-40(30-26-38)59-51-20-10-14-41(46(51)33-56)36-22-21-35(2)44(31-36)53-57-49-17-7-8-18-52(49)60-53/h3-31H,1-2H3.
What are the key properties of 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 773.89 g/mol, XLogP of 13.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 58795318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).