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

C56H57NO3S2 — CID 151994395

IUPAC[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(CO)sc6c5)s4)cc3)cc2)cc1
InChIInChI=1S/C56H57NO3S2/c1-4-6-8-10-34-59-51-30-20-43(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/h12-33,36-38,58H,4-11,34-35,39H2,1-3H3
InChIKeyUFIZQXLNHTXHNB-UHFFFAOYSA-N
MW856.21 g/mol
LogP16.82
Rot. Bonds20

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

[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol (PubChem CID 151994395) has the molecular formula C56H57NO3S2 and a molecular weight of 856.21 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.

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
PubChem CID151994395
Molecular FormulaC56H57NO3S2
Molecular Weight856.21 g/mol
Exact Mass855.38
IUPAC Name[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(C)c(-c5ccc6cc(CO)sc6c5)s4)cc3)cc2)cc1
InChIInChI=1S/C56H57NO3S2/c1-4-6-8-10-34-59-51-30-20-43(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/h12-33,36-38,58H,4-11,34-35,39H2,1-3H3
InChIKeyUFIZQXLNHTXHNB-UHFFFAOYSA-N
XLogP16.82
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.21
LogP ≤ 516.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 151994395) is [6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol.
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?
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 is 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?
The InChIKey is UFIZQXLNHTXHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57NO3S2/c1-4-6-8-10-34-59-51-30-20-43(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/h12-33,36-38,58H,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?
[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol has a molecular weight of 856.21 g/mol, XLogP of 16.82, 20 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 151994395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).