3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline

C38H26N2O — CID 166924177

IUPAC3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
SMILESc1ccc(C2(c3cccc(Nc4cccc(-c5nc6ccccc6o5)c4)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C38H26N2O/c1-2-13-27(14-3-1)38(33-20-6-4-18-31(33)32-19-5-7-21-34(32)38)28-15-11-17-30(25-28)39-29-16-10-12-26(24-29)37-40-35-22-8-9-23-36(35)41-37/h1-25,39H
InChIKeyYSVDGZKVOVGRBO-UHFFFAOYSA-N
MW526.64 g/mol
LogP9.60
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline

3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline (PubChem CID 166924177) has the molecular formula C38H26N2O and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
PubChem CID166924177
Molecular FormulaC38H26N2O
Molecular Weight526.64 g/mol
Exact Mass526.20
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
SMILESc1ccc(C2(c3cccc(Nc4cccc(-c5nc6ccccc6o5)c4)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C38H26N2O/c1-2-13-27(14-3-1)38(33-20-6-4-18-31(33)32-19-5-7-21-34(32)38)28-15-11-17-30(25-28)39-29-16-10-12-26(24-29)37-40-35-22-8-9-23-36(35)41-37/h1-25,39H
InChIKeyYSVDGZKVOVGRBO-UHFFFAOYSA-N
XLogP9.60
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-6-(9-phenylfluoren-9-yl)-1,3-benzoxazole
CID 146581616
2-phenyl-5-[9-(2-phenyl-1,3-benzoxazol-5-yl)fluoren-9-yl]-1,3-benzoxazole
CID 171048416
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 174262107
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
6-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]fluoren-9-yl]-2-phenyl-1,3-benzoxazole
CID 146582036
N-[3-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 138519337
3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 155067679
N,N-bis(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731448
2-[9-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 149367875
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazol-5-amine
CID 168731622
4-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-1-amine
CID 176624729

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline (CID 166924177) is 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline is c1ccc(C2(c3cccc(Nc4cccc(-c5nc6ccccc6o5)c4)c3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline?
The InChIKey is YSVDGZKVOVGRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O/c1-2-13-27(14-3-1)38(33-20-6-4-18-31(33)32-19-5-7-21-34(32)38)28-15-11-17-30(25-28)39-29-16-10-12-26(24-29)37-40-35-22-8-9-23-36(35)41-37/h1-25,39H.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline?
3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline has a molecular weight of 526.64 g/mol, XLogP of 9.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline is sourced from PubChem (CID 166924177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).