2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole

C47H32N2O — CID 58489486

IUPAC2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C47H32N2O/c1-5-15-35(16-6-1)43-44(36-17-7-2-8-18-36)46(38-21-11-4-12-22-38)49(45(43)37-19-9-3-10-20-37)40-31-29-34(30-32-40)33-25-27-39(28-26-33)47-48-41-23-13-14-24-42(41)50-47/h1-32H
InChIKeyJUKLMOOIMGVDGF-UHFFFAOYSA-N
MW640.79 g/mol
LogP12.62
Rot. Bonds7

About 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole

2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 58489486) has the molecular formula C47H32N2O and a molecular weight of 640.79 g/mol. Its IUPAC name is 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole
PubChem CID58489486
Molecular FormulaC47H32N2O
Molecular Weight640.79 g/mol
Exact Mass640.25
IUPAC Name2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C47H32N2O/c1-5-15-35(16-6-1)43-44(36-17-7-2-8-18-36)46(38-21-11-4-12-22-38)49(45(43)37-19-9-3-10-20-37)40-31-29-34(30-32-40)33-25-27-39(28-26-33)47-48-41-23-13-14-24-42(41)50-47/h1-32H
InChIKeyJUKLMOOIMGVDGF-UHFFFAOYSA-N
XLogP12.62
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916
10-[4-(1,3-benzoxazol-2-yl)phenyl]acridin-9-one
CID 118335134
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole (CID 58489486) is 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is JUKLMOOIMGVDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O/c1-5-15-35(16-6-1)43-44(36-17-7-2-8-18-36)46(38-21-11-4-12-22-38)49(45(43)37-19-9-3-10-20-37)40-31-29-34(30-32-40)33-25-27-39(28-26-33)47-48-41-23-13-14-24-42(41)50-47/h1-32H.
What are the key properties of 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole?
2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 640.79 g/mol, XLogP of 12.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58489486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).