[3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol

C39H33NO2S4 — CID 143844079

IUPAC[3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol
SMILESCOC(O)c1c(C)c(-c2ccc(-c3ccc(-c4ccc(N)cc4)s3)s2)cc(C)c1-c1ccc(-c2ccc(-c3ccc(C)cc3)s2)s1
InChIInChI=1S/C39H33NO2S4/c1-22-5-7-25(8-6-22)29-13-17-33(43-29)35-19-20-36(46-35)37-23(2)21-28(24(3)38(37)39(41)42-4)31-15-18-34(45-31)32-16-14-30(44-32)26-9-11-27(40)12-10-26/h5-21,39,41H,40H2,1-4H3
InChIKeyUFKRHWNFXRPOTC-UHFFFAOYSA-N
MW675.97 g/mol
LogP12.08
Rot. Bonds8

About [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol

[3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol (PubChem CID 143844079) has the molecular formula C39H33NO2S4 and a molecular weight of 675.97 g/mol. Its IUPAC name is [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol.

Molecular Properties

Compound Name[3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol
PubChem CID143844079
Molecular FormulaC39H33NO2S4
Molecular Weight675.97 g/mol
Exact Mass675.14
IUPAC Name[3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol
SMILESCOC(O)c1c(C)c(-c2ccc(-c3ccc(-c4ccc(N)cc4)s3)s2)cc(C)c1-c1ccc(-c2ccc(-c3ccc(C)cc3)s2)s1
InChIInChI=1S/C39H33NO2S4/c1-22-5-7-25(8-6-22)29-13-17-33(43-29)35-19-20-36(46-35)37-23(2)21-28(24(3)38(37)39(41)42-4)31-15-18-34(45-31)32-16-14-30(44-32)26-9-11-27(40)12-10-26/h5-21,39,41H,40H2,1-4H3
InChIKeyUFKRHWNFXRPOTC-UHFFFAOYSA-N
XLogP12.08
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.97
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol?
The IUPAC name of [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol (CID 143844079) is [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol.
What is the SMILES notation for [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol?
The canonical SMILES for [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol is COC(O)c1c(C)c(-c2ccc(-c3ccc(-c4ccc(N)cc4)s3)s2)cc(C)c1-c1ccc(-c2ccc(-c3ccc(C)cc3)s2)s1.
What is the InChIKey of [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol?
The InChIKey is UFKRHWNFXRPOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO2S4/c1-22-5-7-25(8-6-22)29-13-17-33(43-29)35-19-20-36(46-35)37-23(2)21-28(24(3)38(37)39(41)42-4)31-15-18-34(45-31)32-16-14-30(44-32)26-9-11-27(40)12-10-26/h5-21,39,41H,40H2,1-4H3.
What are the key properties of [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol?
[3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol has a molecular weight of 675.97 g/mol, XLogP of 12.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol is sourced from PubChem (CID 143844079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).