3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile

C45H28N2O — CID 162366676

IUPAC3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4o3)c2)c1
InChIInChI=1S/C45H28N2O/c46-29-30-12-9-13-31(26-30)32-14-10-15-34(27-32)44-47-41-25-24-33(28-42(41)48-44)37-21-11-23-40-43(37)38-20-7-8-22-39(38)45(40,35-16-3-1-4-17-35)36-18-5-2-6-19-36/h1-28H
InChIKeyPVCNOKNORUFGNY-UHFFFAOYSA-N
MW612.73 g/mol
LogP11.06
Rot. Bonds5

About 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile

3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile (PubChem CID 162366676) has the molecular formula C45H28N2O and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
PubChem CID162366676
Molecular FormulaC45H28N2O
Molecular Weight612.73 g/mol
Exact Mass612.22
IUPAC Name3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4o3)c2)c1
InChIInChI=1S/C45H28N2O/c46-29-30-12-9-13-31(26-30)32-14-10-15-34(27-32)44-47-41-25-24-33(28-42(41)48-44)37-21-11-23-40-43(37)38-20-7-8-22-39(38)45(40,35-16-3-1-4-17-35)36-18-5-2-6-19-36/h1-28H
InChIKeyPVCNOKNORUFGNY-UHFFFAOYSA-N
XLogP11.06
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 155067679
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765164
2-phenyl-6-(9-phenylfluoren-9-yl)-1,3-benzoxazole
CID 146581616
2-[9-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 149367875
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-6-amine
CID 168731450
3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 138576048
3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995915
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539072
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765165
4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile
CID 129124179
4-(4-dibenzofuran-3-ylphenyl)-6-[3-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603135

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile (CID 162366676) is 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4o3)c2)c1.
What is the InChIKey of 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
The InChIKey is PVCNOKNORUFGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O/c46-29-30-12-9-13-31(26-30)32-14-10-15-34(27-32)44-47-41-25-24-33(28-42(41)48-44)37-21-11-23-40-43(37)38-20-7-8-22-39(38)45(40,35-16-3-1-4-17-35)36-18-5-2-6-19-36/h1-28H.
What are the key properties of 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile has a molecular weight of 612.73 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(9,9-diphenylfluoren-4-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 162366676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).