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

C51H46N2O — CID 91340095

IUPACN-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
SMILESCCc1ccc(N(c2ccc(CC)cc2)c2ccc(-c3ccc(CC(C)C)cc3-c3ccccc3-c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C51H46N2O/c1-5-36-15-26-42(27-16-36)53(43-28-17-37(6-2)18-29-43)44-30-24-40(25-31-44)46-32-19-38(33-35(3)4)34-48(46)47-12-8-7-11-45(47)39-20-22-41(23-21-39)51-52-49-13-9-10-14-50(49)54-51/h7-32,34-35H,5-6,33H2,1-4H3
InChIKeyQMRUAZFOWXADTJ-UHFFFAOYSA-N
MW702.94 g/mol
LogP14.29
Rot. Bonds11

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

N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline (PubChem CID 91340095) has the molecular formula C51H46N2O and a molecular weight of 702.94 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
PubChem CID91340095
Molecular FormulaC51H46N2O
Molecular Weight702.94 g/mol
Exact Mass702.36
IUPAC NameN-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
SMILESCCc1ccc(N(c2ccc(CC)cc2)c2ccc(-c3ccc(CC(C)C)cc3-c3ccccc3-c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C51H46N2O/c1-5-36-15-26-42(27-16-36)53(43-28-17-37(6-2)18-29-43)44-30-24-40(25-31-44)46-32-19-38(33-35(3)4)34-48(46)47-12-8-7-11-45(47)39-20-22-41(23-21-39)51-52-49-13-9-10-14-50(49)54-51/h7-32,34-35H,5-6,33H2,1-4H3
InChIKeyQMRUAZFOWXADTJ-UHFFFAOYSA-N
XLogP14.29
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59228567
4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228451
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
4-ethyl-N-(4-ethylphenyl)-N-[4-[2-[2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]phenyl]phenyl]aniline
CID 59228323
4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228619
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228630
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888393
4-[2-[2-[4-(6-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228593

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The IUPAC name of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline (CID 91340095) is N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)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]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The canonical SMILES for N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline is CCc1ccc(N(c2ccc(CC)cc2)c2ccc(-c3ccc(CC(C)C)cc3-c3ccccc3-c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The InChIKey is QMRUAZFOWXADTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N2O/c1-5-36-15-26-42(27-16-36)53(43-28-17-37(6-2)18-29-43)44-30-24-40(25-31-44)46-32-19-38(33-35(3)4)34-48(46)47-12-8-7-11-45(47)39-20-22-41(23-21-39)51-52-49-13-9-10-14-50(49)54-51/h7-32,34-35H,5-6,33H2,1-4H3.
What are the key properties of N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline has a molecular weight of 702.94 g/mol, XLogP of 14.29, 11 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]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline is sourced from PubChem (CID 91340095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).