N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline

C47H38N2O — CID 59228567

IUPACN-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
SMILESCCc1ccc(N(c2ccc(CC)cc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C47H38N2O/c1-3-33-17-27-38(28-18-33)49(39-29-19-34(4-2)20-30-39)40-31-25-36(26-32-40)42-12-6-8-14-44(42)43-13-7-5-11-41(43)35-21-23-37(24-22-35)47-48-45-15-9-10-16-46(45)50-47/h5-32H,3-4H2,1-2H3
InChIKeyVKXDDRCNWDMHOD-UHFFFAOYSA-N
MW646.83 g/mol
LogP13.09
Rot. Bonds9

About N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline

N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline (PubChem CID 59228567) has the molecular formula C47H38N2O and a molecular weight of 646.83 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
PubChem CID59228567
Molecular FormulaC47H38N2O
Molecular Weight646.83 g/mol
Exact Mass646.30
IUPAC NameN-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
SMILESCCc1ccc(N(c2ccc(CC)cc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C47H38N2O/c1-3-33-17-27-38(28-18-33)49(39-29-19-34(4-2)20-30-39)40-31-25-36(26-32-40)42-12-6-8-14-44(42)43-13-7-5-11-41(43)35-21-23-37(24-22-35)47-48-45-15-9-10-16-46(45)50-47/h5-32H,3-4H2,1-2H3
InChIKeyVKXDDRCNWDMHOD-UHFFFAOYSA-N
XLogP13.09
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The IUPAC name of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline (CID 59228567) is N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline.
What is the SMILES notation for N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The canonical SMILES for N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline is CCc1ccc(N(c2ccc(CC)cc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The InChIKey is VKXDDRCNWDMHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O/c1-3-33-17-27-38(28-18-33)49(39-29-19-34(4-2)20-30-39)40-31-25-36(26-32-40)42-12-6-8-14-44(42)43-13-7-5-11-41(43)35-21-23-37(24-22-35)47-48-45-15-9-10-16-46(45)50-47/h5-32H,3-4H2,1-2H3.
What are the key properties of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline has a molecular weight of 646.83 g/mol, XLogP of 13.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline is sourced from PubChem (CID 59228567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).