3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile

C51H32N2O — CID 155067679

IUPAC3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cccc(-c6nc7ccccc7o6)c5)ccc3-4)c2)c1
InChIInChI=1S/C51H32N2O/c52-33-34-12-9-13-35(28-34)36-14-10-15-37(29-36)39-24-26-44-45-27-25-40(38-16-11-17-41(30-38)50-53-48-22-7-8-23-49(48)54-50)32-47(45)51(46(44)31-39,42-18-3-1-4-19-42)43-20-5-2-6-21-43/h1-32H
InChIKeyCYBANSGXWFSMOE-UHFFFAOYSA-N
MW688.83 g/mol
LogP12.73
Rot. Bonds6

About 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile

3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile (PubChem CID 155067679) has the molecular formula C51H32N2O and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
PubChem CID155067679
Molecular FormulaC51H32N2O
Molecular Weight688.83 g/mol
Exact Mass688.25
IUPAC Name3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cccc(-c6nc7ccccc7o6)c5)ccc3-4)c2)c1
InChIInChI=1S/C51H32N2O/c52-33-34-12-9-13-35(28-34)36-14-10-15-37(29-36)39-24-26-44-45-27-25-40(38-16-11-17-41(30-38)50-53-48-22-7-8-23-49(48)54-50)32-47(45)51(46(44)31-39,42-18-3-1-4-19-42)43-20-5-2-6-21-43/h1-32H
InChIKeyCYBANSGXWFSMOE-UHFFFAOYSA-N
XLogP12.73
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
CID 162366676
2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803786
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803928
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473478
2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803850
2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803969
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
CID 59413426
3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 166924177
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
9,9-diphenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluorene-2-carbonitrile
CID 155767759

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile (CID 155067679) is 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cccc(-c6nc7ccccc7o6)c5)ccc3-4)c2)c1.
What is the InChIKey of 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
The InChIKey is CYBANSGXWFSMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O/c52-33-34-12-9-13-35(28-34)36-14-10-15-37(29-36)39-24-26-44-45-27-25-40(38-16-11-17-41(30-38)50-53-48-22-7-8-23-49(48)54-50)32-47(45)51(46(44)31-39,42-18-3-1-4-19-42)43-20-5-2-6-21-43/h1-32H.
What are the key properties of 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155067679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).