6,13-bis(2,4,6-trimethoxyphenyl)pentacene

C40H34O6 — CID 141153743

IUPAC6,13-bis(2,4,6-trimethoxyphenyl)pentacene
SMILESCOc1cc(OC)c(-c2c3cc4ccccc4cc3c(-c3c(OC)cc(OC)cc3OC)c3cc4ccccc4cc23)c(OC)c1
InChIInChI=1S/C40H34O6/c1-41-27-19-33(43-3)39(34(20-27)44-4)37-29-15-23-11-7-9-13-25(23)17-31(29)38(32-18-26-14-10-8-12-24(26)16-30(32)37)40-35(45-5)21-28(42-2)22-36(40)46-6/h7-22H,1-6H3
InChIKeyQJSPBPAKXRFBFX-UHFFFAOYSA-N
MW610.71 g/mol
LogP9.69
Rot. Bonds8

About 6,13-bis(2,4,6-trimethoxyphenyl)pentacene

6,13-bis(2,4,6-trimethoxyphenyl)pentacene (PubChem CID 141153743) has the molecular formula C40H34O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 6,13-bis(2,4,6-trimethoxyphenyl)pentacene.

Molecular Properties

Compound Name6,13-bis(2,4,6-trimethoxyphenyl)pentacene
PubChem CID141153743
Molecular FormulaC40H34O6
Molecular Weight610.71 g/mol
Exact Mass610.24
IUPAC Name6,13-bis(2,4,6-trimethoxyphenyl)pentacene
SMILESCOc1cc(OC)c(-c2c3cc4ccccc4cc3c(-c3c(OC)cc(OC)cc3OC)c3cc4ccccc4cc23)c(OC)c1
InChIInChI=1S/C40H34O6/c1-41-27-19-33(43-3)39(34(20-27)44-4)37-29-15-23-11-7-9-13-25(23)17-31(29)38(32-18-26-14-10-8-12-24(26)16-30(32)37)40-35(45-5)21-28(42-2)22-36(40)46-6/h7-22H,1-6H3
InChIKeyQJSPBPAKXRFBFX-UHFFFAOYSA-N
XLogP9.69
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-trimethoxyphenyl)naphthalene
CID 71363627
3-methoxy-1-(3-methoxynaphthalen-1-yl)oxynaphthalene
CID 138737035
2-(2,6-difluorophenyl)-1,3,5-trimethoxybenzene
CID 175990083
3,5-dimethoxy-2-(2-methylnaphthalen-1-yl)phenol;ethane
CID 142924740
3-(2-hydroxy-3,5-dimethoxyphenyl)-1-[2-hydroxy-3-(2-hydroxy-3,5-dimethoxyphenyl)naphthalen-1-yl]naphthalen-2-ol
CID 71141860
7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
CID 71619168
1,2,3,4,5-pentafluoro-6-(2,4,6-trimethoxyphenyl)benzene
CID 102431568
1-methoxy-3-(4-methoxynaphthalen-2-yl)oxynaphthalene
CID 21195641
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
11-(2,4,6-trimethoxyphenyl)benzo[c]phenanthridin-6-amine
CID 11361877
2-(2,4,6-trimethoxyphenyl)-1H-pyrrole
CID 135036019
1,3,7-trimethoxynaphthalene
CID 102088907

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2,4,6-trimethoxyphenyl)pentacene?
The IUPAC name of 6,13-bis(2,4,6-trimethoxyphenyl)pentacene (CID 141153743) is 6,13-bis(2,4,6-trimethoxyphenyl)pentacene.
What is the SMILES notation for 6,13-bis(2,4,6-trimethoxyphenyl)pentacene?
The canonical SMILES for 6,13-bis(2,4,6-trimethoxyphenyl)pentacene is COc1cc(OC)c(-c2c3cc4ccccc4cc3c(-c3c(OC)cc(OC)cc3OC)c3cc4ccccc4cc23)c(OC)c1.
What is the InChIKey of 6,13-bis(2,4,6-trimethoxyphenyl)pentacene?
The InChIKey is QJSPBPAKXRFBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O6/c1-41-27-19-33(43-3)39(34(20-27)44-4)37-29-15-23-11-7-9-13-25(23)17-31(29)38(32-18-26-14-10-8-12-24(26)16-30(32)37)40-35(45-5)21-28(42-2)22-36(40)46-6/h7-22H,1-6H3.
What are the key properties of 6,13-bis(2,4,6-trimethoxyphenyl)pentacene?
6,13-bis(2,4,6-trimethoxyphenyl)pentacene has a molecular weight of 610.71 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(2,4,6-trimethoxyphenyl)pentacene is sourced from PubChem (CID 141153743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).