2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline

C94H88N2S2 — CID 170902222

IUPAC2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline
SMILESCC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc(Sc3cccc(Sc4cc(-c5ccccc5)cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C94H88N2S2/c1-91(2,3)73-52-71(53-74(60-73)92(4,5)6)87-50-32-48-85(67-38-23-15-24-39-67)89(87)95(77-42-27-17-28-43-77)79-56-69(65-34-19-13-20-35-65)58-83(62-79)97-81-46-31-47-82(64-81)98-84-59-70(66-36-21-14-22-37-66)57-80(63-84)96(78-44-29-18-30-45-78)90-86(68-40-25-16-26-41-68)49-33-51-88(90)72-54-75(93(7,8)9)61-76(55-72)94(10,11)12/h13-64H,1-12H3
InChIKeyWEXAORXWLBOSNW-UHFFFAOYSA-N
MW1309.89 g/mol
LogP28.12
Rot. Bonds16

About 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline

2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline (PubChem CID 170902222) has the molecular formula C94H88N2S2 and a molecular weight of 1309.89 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline
PubChem CID170902222
Molecular FormulaC94H88N2S2
Molecular Weight1309.89 g/mol
Exact Mass1308.64
IUPAC Name2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline
SMILESCC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc(Sc3cccc(Sc4cc(-c5ccccc5)cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C94H88N2S2/c1-91(2,3)73-52-71(53-74(60-73)92(4,5)6)87-50-32-48-85(67-38-23-15-24-39-67)89(87)95(77-42-27-17-28-43-77)79-56-69(65-34-19-13-20-35-65)58-83(62-79)97-81-46-31-47-82(64-81)98-84-59-70(66-36-21-14-22-37-66)57-80(63-84)96(78-44-29-18-30-45-78)90-86(68-40-25-16-26-41-68)49-33-51-88(90)72-54-75(93(7,8)9)61-76(55-72)94(10,11)12/h13-64H,1-12H3
InChIKeyWEXAORXWLBOSNW-UHFFFAOYSA-N
XLogP28.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.89
LogP ≤ 528.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline with MolForge

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Related Compounds

N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
N-[3-chloro-5-(4-phenylphenyl)sulfanylphenyl]-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 169030502
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
N-[3-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 159398373
[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone
CID 169076927
1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761
ethane;N,N,2,4,6-pentakis-phenylaniline
CID 158163955
1-N-(4-tert-butyl-2,6-diphenylphenyl)-3-N-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
CID 176621233
N-[2-(3,5-ditert-butylphenyl)phenyl]-2-(8-phenylnaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 170288404
2,6-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 90132236
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 170304806
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline (CID 170902222) is 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline is CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc(Sc3cccc(Sc4cc(-c5ccccc5)cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline?
The InChIKey is WEXAORXWLBOSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H88N2S2/c1-91(2,3)73-52-71(53-74(60-73)92(4,5)6)87-50-32-48-85(67-38-23-15-24-39-67)89(87)95(77-42-27-17-28-43-77)79-56-69(65-34-19-13-20-35-65)58-83(62-79)97-81-46-31-47-82(64-81)98-84-59-70(66-36-21-14-22-37-66)57-80(63-84)96(78-44-29-18-30-45-78)90-86(68-40-25-16-26-41-68)49-33-51-88(90)72-54-75(93(7,8)9)61-76(55-72)94(10,11)12/h13-64H,1-12H3.
What are the key properties of 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline?
2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline has a molecular weight of 1309.89 g/mol, XLogP of 28.12, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline is sourced from PubChem (CID 170902222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).