[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate

C113H114N2O7S4 — CID 158874708

IUPAC[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(C(=O)OC)sc6c5)s4)cc3)cc2)cc1.CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(CO)sc6c5)s4)cc3)cc2)cc1
InChIInChI=1S/C57H57NO4S2.C56H57NO3S2/c1-5-7-9-11-35-61-51-31-21-43(22-32-51)41-15-25-48(26-16-41)58(49-27-17-42(18-28-49)44-23-33-52(34-24-44)62-36-12-10-8-6-2)50-29-19-45(20-30-50)53-37-40(3)56(64-53)47-14-13-46-38-55(57(59)60-4)63-54(46)39-47;1-4-6-8-10-34-59-51-30-20-43(21-31-51)41-14-24-48(25-15-41)57(49-26-16-42(17-27-49)44-22-32-52(33-23-44)60-35-11-9-7-5-2)50-28-18-45(19-29-50)54-36-40(3)56(62-54)47-13-12-46-37-53(39-58)61-55(46)38-47/h13-34,37-39H,5-12,35-36H2,1-4H3;12-33,36-38,58H,4-11,34-35,39H2,1-3H3
InChIKeyJCHDGKKNPWAXFM-UHFFFAOYSA-N
MW1740.43 g/mol
LogP33.93
Rot. Bonds40

About [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate

[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate (PubChem CID 158874708) has the molecular formula C113H114N2O7S4 and a molecular weight of 1740.43 g/mol. Its IUPAC name is [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate
PubChem CID158874708
Molecular FormulaC113H114N2O7S4
Molecular Weight1740.43 g/mol
Exact Mass1738.75
IUPAC Name[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(C(=O)OC)sc6c5)s4)cc3)cc2)cc1.CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(CO)sc6c5)s4)cc3)cc2)cc1
InChIInChI=1S/C57H57NO4S2.C56H57NO3S2/c1-5-7-9-11-35-61-51-31-21-43(22-32-51)41-15-25-48(26-16-41)58(49-27-17-42(18-28-49)44-23-33-52(34-24-44)62-36-12-10-8-6-2)50-29-19-45(20-30-50)53-37-40(3)56(64-53)47-14-13-46-38-55(57(59)60-4)63-54(46)39-47;1-4-6-8-10-34-59-51-30-20-43(21-31-51)41-14-24-48(25-15-41)57(49-26-16-42(17-27-49)44-22-32-52(33-23-44)60-35-11-9-7-5-2)50-28-18-45(19-29-50)54-36-40(3)56(62-54)47-13-12-46-37-53(39-58)61-55(46)38-47/h13-34,37-39H,5-12,35-36H2,1-4H3;12-33,36-38,58H,4-11,34-35,39H2,1-3H3
InChIKeyJCHDGKKNPWAXFM-UHFFFAOYSA-N
XLogP33.93
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.43
LogP ≤ 533.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
methyl N-fluoro-N-(4-octoxyphenyl)carbamate
CID 156795675
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
4-[4-hexyl-5-[5-[3-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132518710
CID 158832066
CID 158832066
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319

Frequently Asked Questions

What is the IUPAC name of [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate (CID 158874708) is [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate is CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(C(=O)OC)sc6c5)s4)cc3)cc2)cc1.CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(CO)sc6c5)s4)cc3)cc2)cc1.
What is the InChIKey of [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is JCHDGKKNPWAXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57NO4S2.C56H57NO3S2/c1-5-7-9-11-35-61-51-31-21-43(22-32-51)41-15-25-48(26-16-41)58(49-27-17-42(18-28-49)44-23-33-52(34-24-44)62-36-12-10-8-6-2)50-29-19-45(20-30-50)53-37-40(3)56(64-53)47-14-13-46-38-55(57(59)60-4)63-54(46)39-47;1-4-6-8-10-34-59-51-30-20-43(21-31-51)41-14-24-48(25-15-41)57(49-26-16-42(17-27-49)44-22-32-52(33-23-44)60-35-11-9-7-5-2)50-28-18-45(19-29-50)54-36-40(3)56(62-54)47-13-12-46-37-53(39-58)61-55(46)38-47/h13-34,37-39H,5-12,35-36H2,1-4H3;12-33,36-38,58H,4-11,34-35,39H2,1-3H3.
What are the key properties of [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate?
[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 1740.43 g/mol, XLogP of 33.93, 40 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol;methyl 6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 158874708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).