4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline

C50H36N2O — CID 59228630

IUPAC4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
SMILESCc1ccc(-c2ccc3nc(-c4ccc(-c5ccccc5-c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)oc3c2)cc1
InChIInChI=1S/C50H36N2O/c1-35-20-22-36(23-21-35)40-30-33-48-49(34-40)53-50(51-48)39-26-24-37(25-27-39)44-16-8-10-18-46(44)47-19-11-9-17-45(47)38-28-31-43(32-29-38)52(41-12-4-2-5-13-41)42-14-6-3-7-15-42/h2-34H,1H3
InChIKeyHXTMGFCHBCGMPR-UHFFFAOYSA-N
MW680.85 g/mol
LogP13.94
Rot. Bonds8

About 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline

4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline (PubChem CID 59228630) has the molecular formula C50H36N2O and a molecular weight of 680.85 g/mol. Its IUPAC name is 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
PubChem CID59228630
Molecular FormulaC50H36N2O
Molecular Weight680.85 g/mol
Exact Mass680.28
IUPAC Name4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
SMILESCc1ccc(-c2ccc3nc(-c4ccc(-c5ccccc5-c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)oc3c2)cc1
InChIInChI=1S/C50H36N2O/c1-35-20-22-36(23-21-35)40-30-33-48-49(34-40)53-50(51-48)39-26-24-37(25-27-39)44-16-8-10-18-46(44)47-19-11-9-17-45(47)38-28-31-43(32-29-38)52(41-12-4-2-5-13-41)42-14-6-3-7-15-42/h2-34H,1H3
InChIKeyHXTMGFCHBCGMPR-UHFFFAOYSA-N
XLogP13.94
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-[4-(6-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228593
N-(3,4-diphenylphenyl)-2-[4-(N-(3,4-diphenylphenyl)anilino)phenyl]-N-phenyl-1,3-benzoxazol-6-amine
CID 158680796
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
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
N,4-diphenyl-N-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)naphtho[2,1-b][1]benzofuran-6-yl]phenyl]aniline
CID 171754733
4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228619
9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130353429
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-(7-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228382
N,N-bis[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]dibenzofuran-3-amine
CID 170716713
N-phenyl-4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167127239

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline (CID 59228630) is 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline is Cc1ccc(-c2ccc3nc(-c4ccc(-c5ccccc5-c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)oc3c2)cc1.
What is the InChIKey of 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The InChIKey is HXTMGFCHBCGMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O/c1-35-20-22-36(23-21-35)40-30-33-48-49(34-40)53-50(51-48)39-26-24-37(25-27-39)44-16-8-10-18-46(44)47-19-11-9-17-45(47)38-28-31-43(32-29-38)52(41-12-4-2-5-13-41)42-14-6-3-7-15-42/h2-34H,1H3.
What are the key properties of 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline?
4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline has a molecular weight of 680.85 g/mol, XLogP of 13.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 59228630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).