3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline

C76H54N4OS — CID 123180256

IUPAC3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccc(Cc3cccc(N(c4ccccc4)c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5)cc4)c3)cc2)c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H54N4OS/c1-52-18-42-66(43-19-52)79(68-46-38-61(39-47-68)57-28-24-56(25-29-57)60-32-36-64(37-33-60)76-78-72-15-6-8-17-74(72)82-76)67-44-20-53(21-45-67)50-54-10-9-13-70(51-54)80(65-11-3-2-4-12-65)69-48-40-62(41-49-69)58-26-22-55(23-27-58)59-30-34-63(35-31-59)75-77-71-14-5-7-16-73(71)81-75/h2-49,51H,50H2,1H3
InChIKeyJDTLMTVTDVAXTG-UHFFFAOYSA-N
MW1071.36 g/mol
LogP21.28
Rot. Bonds14

About 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline

3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline (PubChem CID 123180256) has the molecular formula C76H54N4OS and a molecular weight of 1071.36 g/mol. Its IUPAC name is 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline
PubChem CID123180256
Molecular FormulaC76H54N4OS
Molecular Weight1071.36 g/mol
Exact Mass1070.40
IUPAC Name3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccc(Cc3cccc(N(c4ccccc4)c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5)cc4)c3)cc2)c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H54N4OS/c1-52-18-42-66(43-19-52)79(68-46-38-61(39-47-68)57-28-24-56(25-29-57)60-32-36-64(37-33-60)76-78-72-15-6-8-17-74(72)82-76)67-44-20-53(21-45-67)50-54-10-9-13-70(51-54)80(65-11-3-2-4-12-65)69-48-40-62(41-49-69)58-26-22-55(23-27-58)59-30-34-63(35-31-59)75-77-71-14-5-7-16-73(71)81-75/h2-49,51H,50H2,1H3
InChIKeyJDTLMTVTDVAXTG-UHFFFAOYSA-N
XLogP21.28
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.36
LogP ≤ 521.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline with MolForge

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Related Compounds

Fluorescent brightener 184
CID 292429
6-(4-Fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
CID 151541213
2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
5-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-benzoxazole
CID 5992288
N-(3-(benzo[d]oxazol-2-yl)phenyl)-5-(benzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 16815504
2-[4-(Dibenzothiophen-4-yl)phenyl]benzoxazole
CID 67607725
2-[4-(2,8-Diphenyldibenzothiophen-4-yl)phenyl]benzoxazole
CID 67608627
(1,3-Benzothiazol-2-ylmethyl)methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
CID 42116018
2-(1-Benzothiophen-2-yl)-6-(2-fluorophenyl)-1,3-benzoxazole
CID 23025520
6-(2-Fluorophenyl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
CID 23025967
6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]propan-2-yl]phenyl]-1,3-benzoxazole
CID 57957960
6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)phenyl]propan-2-yl]phenyl]-1,3-benzoxazole
CID 57959117

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline (CID 123180256) is 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline is Cc1ccc(N(c2ccc(Cc3cccc(N(c4ccccc4)c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5)cc4)c3)cc2)c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline?
The InChIKey is JDTLMTVTDVAXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N4OS/c1-52-18-42-66(43-19-52)79(68-46-38-61(39-47-68)57-28-24-56(25-29-57)60-32-36-64(37-33-60)76-78-72-15-6-8-17-74(72)82-76)67-44-20-53(21-45-67)50-54-10-9-13-70(51-54)80(65-11-3-2-4-12-65)69-48-40-62(41-49-69)58-26-22-55(23-27-58)59-30-34-63(35-31-59)75-77-71-14-5-7-16-73(71)81-75/h2-49,51H,50H2,1H3.
What are the key properties of 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline?
3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline has a molecular weight of 1071.36 g/mol, XLogP of 21.28, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(N-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-4-methylanilino)phenyl]methyl]-N-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 123180256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).