4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate

C126H156N2O6 — CID 158674986

IUPAC4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)c(C(=O)OCC)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)OCC.Cc1ccc(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4c(C)cc(C(C)(C)C)cc4C)cc3)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1
InChIInChI=1S/C50H56N2.C45H54O6.C31H46/c1-33-16-22-43(23-17-33)51(47-35(3)29-41(30-36(47)4)49(7,8)9)44-24-18-39(19-25-44)40-20-26-45(27-21-40)52(46-15-13-14-34(2)28-46)48-37(5)31-42(32-38(48)6)50(10,11)12;1-7-11-13-15-25-50-41-23-19-33(29-37(41)43(46)48-9-3)45(39-27-31(5)17-21-35(39)36-22-18-32(6)28-40(36)45)34-20-24-42(51-26-16-14-12-8-2)38(30-34)44(47)49-10-4;1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31/h13-32H,1-12H3;17-24,27-30H,7-16,25-26H2,1-6H3;17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyIEKCINPXDXCPND-UHFFFAOYSA-N
MW1794.64 g/mol
LogP35.75
Rot. Bonds39

About 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate

4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate (PubChem CID 158674986) has the molecular formula C126H156N2O6 and a molecular weight of 1794.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate
PubChem CID158674986
Molecular FormulaC126H156N2O6
Molecular Weight1794.64 g/mol
Exact Mass1793.20
IUPAC Name4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)c(C(=O)OCC)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)OCC.Cc1ccc(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4c(C)cc(C(C)(C)C)cc4C)cc3)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1
InChIInChI=1S/C50H56N2.C45H54O6.C31H46/c1-33-16-22-43(23-17-33)51(47-35(3)29-41(30-36(47)4)49(7,8)9)44-24-18-39(19-25-44)40-20-26-45(27-21-40)52(46-15-13-14-34(2)28-46)48-37(5)31-42(32-38(48)6)50(10,11)12;1-7-11-13-15-25-50-41-23-19-33(29-37(41)43(46)48-9-3)45(39-27-31(5)17-21-35(39)36-22-18-32(6)28-40(36)45)34-20-24-42(51-26-16-14-12-8-2)38(30-34)44(47)49-10-4;1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31/h13-32H,1-12H3;17-24,27-30H,7-16,25-26H2,1-6H3;17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyIEKCINPXDXCPND-UHFFFAOYSA-N
XLogP35.75
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001794.64
LogP ≤ 535.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate with MolForge

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Related Compounds

4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenyl]-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]aniline;2,7-dimethyl-9,9-dioctylfluorene
CID 157085258
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-2,6-dimethylaniline
CID 140553755
4-tert-butyl-N-[4-[4-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]anilino]phenyl]phenyl]-N-(4-tert-butylphenyl)-2,6-dimethylaniline
CID 140553747
5-[2-[4-(N-[7-(N-[4-[9-[3-carboxy-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-9-[3-carboxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-7-phenylfluoren-2-yl]phenyl]-4-methylanilino)-9,9-dioctylfluoren-2-yl]-4-methylanilino)phenyl]-9-[3-carboxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-7-phenylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoic acid
CID 164738594
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-4-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480578
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152
CID 91043686
CID 91043686
cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate
CID 162115444
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate?
The IUPAC name of 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate (CID 158674986) is 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate.
What is the SMILES notation for 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate?
The canonical SMILES for 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)c(C(=O)OCC)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)OCC.Cc1ccc(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4c(C)cc(C(C)(C)C)cc4C)cc3)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate?
The InChIKey is IEKCINPXDXCPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2.C45H54O6.C31H46/c1-33-16-22-43(23-17-33)51(47-35(3)29-41(30-36(47)4)49(7,8)9)44-24-18-39(19-25-44)40-20-26-45(27-21-40)52(46-15-13-14-34(2)28-46)48-37(5)31-42(32-38(48)6)50(10,11)12;1-7-11-13-15-25-50-41-23-19-33(29-37(41)43(46)48-9-3)45(39-27-31(5)17-21-35(39)36-22-18-32(6)28-40(36)45)34-20-24-42(51-26-16-14-12-8-2)38(30-34)44(47)49-10-4;1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31/h13-32H,1-12H3;17-24,27-30H,7-16,25-26H2,1-6H3;17-20,23-24H,5-16,21-22H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate?
4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate has a molecular weight of 1794.64 g/mol, XLogP of 35.75, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate is sourced from PubChem (CID 158674986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).