N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline

C68H61N3 — CID 20688280

IUPACN-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline
SMILESCCc1ccccc1N(c1ccc(-c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc(-c3ccc(N(c4ccccc4C)c4ccccc4CC)cc3)c2)cc1)c1ccccc1C
InChIInChI=1S/C68H61N3/c1-7-52-25-13-19-31-67(52)70(65-29-17-11-23-50(65)5)61-41-35-55(36-42-61)58-45-57(54-33-39-60(40-34-54)69(63-27-15-9-21-48(63)3)64-28-16-10-22-49(64)4)46-59(47-58)56-37-43-62(44-38-56)71(66-30-18-12-24-51(66)6)68-32-20-14-26-53(68)8-2/h9-47H,7-8H2,1-6H3
InChIKeyDVOZIUSXMDYSSV-UHFFFAOYSA-N
MW920.26 g/mol
LogP19.46
Rot. Bonds14

About N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline

N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline (PubChem CID 20688280) has the molecular formula C68H61N3 and a molecular weight of 920.26 g/mol. Its IUPAC name is N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline
PubChem CID20688280
Molecular FormulaC68H61N3
Molecular Weight920.26 g/mol
Exact Mass919.49
IUPAC NameN-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline
SMILESCCc1ccccc1N(c1ccc(-c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc(-c3ccc(N(c4ccccc4C)c4ccccc4CC)cc3)c2)cc1)c1ccccc1C
InChIInChI=1S/C68H61N3/c1-7-52-25-13-19-31-67(52)70(65-29-17-11-23-50(65)5)61-41-35-55(36-42-61)58-45-57(54-33-39-60(40-34-54)69(63-27-15-9-21-48(63)3)64-28-16-10-22-49(64)4)46-59(47-58)56-37-43-62(44-38-56)71(66-30-18-12-24-51(66)6)68-32-20-14-26-53(68)8-2/h9-47H,7-8H2,1-6H3
InChIKeyDVOZIUSXMDYSSV-UHFFFAOYSA-N
XLogP19.46
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.26
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[3,5-bis[4-(2-ethyl-N-(2-ethylphenyl)anilino)phenyl]phenyl]phenyl]-2-ethyl-N-(2-ethylphenyl)aniline;N-[4-[3,5-bis[4-(4-ethyl-N-(4-ethylphenyl)anilino)phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline;N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 162120436
N-(4-bromophenyl)-N-(2-ethylphenyl)-2-methylaniline
CID 118968846
N-[4-[3,5-bis[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline;N-[4-[3,5-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]phenyl]-3-methyl-N-(3-methylphenyl)aniline;N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 158435448
4-[3,5-dimethyl-4-[N-(2-methylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2,6-dimethyl-N-(2-methylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121322879
2-ethyl-N-[4-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]phenyl]-6-methyl-N-phenylaniline
CID 22900130
3-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione
CID 118655370
N-[4-[4-[(E)-2-[4-[4-(2-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(2-methylphenyl)naphthalen-1-amine
CID 89068089
N-[4-[4-[4-(4-butyl-N-(2-methylphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(4-propylphenyl)aniline
CID 59203915
2-methyl-N-(2-methylphenyl)-N-[4-(1,1,3,3-tetrafluoro-2-benzofuran-5-yl)phenyl]aniline
CID 142500531
2-methyl-N-[4-[4-(2-methyl-N-[2-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-[2-[(E)-2-phenylethenyl]phenyl]aniline
CID 58876508
6-N,16-N-bis(2-methylphenyl)-6-N,16-N-bis(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031866
4-ethyl-N-[4-[4-(N-(4-ethyl-2-methylphenyl)anilino)phenyl]phenyl]-2-methyl-N-phenylaniline
CID 59925649

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
The IUPAC name of N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline (CID 20688280) is N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline.
What is the SMILES notation for N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
The canonical SMILES for N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline is CCc1ccccc1N(c1ccc(-c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc(-c3ccc(N(c4ccccc4C)c4ccccc4CC)cc3)c2)cc1)c1ccccc1C.
What is the InChIKey of N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
The InChIKey is DVOZIUSXMDYSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61N3/c1-7-52-25-13-19-31-67(52)70(65-29-17-11-23-50(65)5)61-41-35-55(36-42-61)58-45-57(54-33-39-60(40-34-54)69(63-27-15-9-21-48(63)3)64-28-16-10-22-49(64)4)46-59(47-58)56-37-43-62(44-38-56)71(66-30-18-12-24-51(66)6)68-32-20-14-26-53(68)8-2/h9-47H,7-8H2,1-6H3.
What are the key properties of N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline has a molecular weight of 920.26 g/mol, XLogP of 19.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis[4-(N-(2-ethylphenyl)-2-methylanilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline is sourced from PubChem (CID 20688280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).