2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene

C41H30O2S — CID 59012324

IUPAC2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene
SMILESCOc1ccc2cc(-c3ccc4cc5cc(-c6ccc7c(-c8ccc(C)cc8)c(OC)sc7c6)ccc5cc4c3)ccc2c1
InChIInChI=1S/C41H30O2S/c1-25-4-6-26(7-5-25)40-38-17-15-34(24-39(38)44-41(40)43-3)29-9-12-32-21-35-19-28(8-11-31(35)22-36(32)20-29)27-10-13-33-23-37(42-2)16-14-30(33)18-27/h4-24H,1-3H3
InChIKeyVIJZBRFGNUEWDI-UHFFFAOYSA-N
MW586.76 g/mol
LogP11.69
Rot. Bonds5

About 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene

2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene (PubChem CID 59012324) has the molecular formula C41H30O2S and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene
PubChem CID59012324
Molecular FormulaC41H30O2S
Molecular Weight586.76 g/mol
Exact Mass586.20
IUPAC Name2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene
SMILESCOc1ccc2cc(-c3ccc4cc5cc(-c6ccc7c(-c8ccc(C)cc8)c(OC)sc7c6)ccc5cc4c3)ccc2c1
InChIInChI=1S/C41H30O2S/c1-25-4-6-26(7-5-25)40-38-17-15-34(24-39(38)44-41(40)43-3)29-9-12-32-21-35-19-28(8-11-31(35)22-36(32)20-29)27-10-13-33-23-37(42-2)16-14-30(33)18-27/h4-24H,1-3H3
InChIKeyVIJZBRFGNUEWDI-UHFFFAOYSA-N
XLogP11.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene
CID 90111334
2-methoxy-6-[6-[6-(6-methylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalene
CID 58556071
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
4-[[3-(4-fluorophenyl)-6-methoxy-1-benzothiophen-2-yl]oxy]phenol
CID 74222431
2-(4-methoxyphenyl)-6-methylnaphthalene
CID 15099897
2,5-bis[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]thiophene
CID 102235498
7-methoxy-2-(4-methylphenyl)thiochromen-4-one
CID 154713863
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
2,6-dimethoxy-1-(4-methoxyphenyl)naphthalene
CID 139203574
6-methoxy-2-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzothiophene
CID 10741585
2-methoxy-6-(3-methoxy-4-methylphenyl)naphthalene
CID 57012474

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene?
The IUPAC name of 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene (CID 59012324) is 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene.
What is the SMILES notation for 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene?
The canonical SMILES for 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene is COc1ccc2cc(-c3ccc4cc5cc(-c6ccc7c(-c8ccc(C)cc8)c(OC)sc7c6)ccc5cc4c3)ccc2c1.
What is the InChIKey of 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene?
The InChIKey is VIJZBRFGNUEWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O2S/c1-25-4-6-26(7-5-25)40-38-17-15-34(24-39(38)44-41(40)43-3)29-9-12-32-21-35-19-28(8-11-31(35)22-36(32)20-29)27-10-13-33-23-37(42-2)16-14-30(33)18-27/h4-24H,1-3H3.
What are the key properties of 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene?
2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene has a molecular weight of 586.76 g/mol, XLogP of 11.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene is sourced from PubChem (CID 59012324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).