1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol

C44H34O6 — CID 163210794

IUPAC1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
SMILESCOc1ccc(-c2c(O)c(-c3ccc(OC)cc3)c3ccc4c(-c5ccc(OC)cc5)c(O)c(-c5ccc(OC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C44H34O6/c1-47-29-13-5-25(6-14-29)37-33-21-22-35-39(27-9-17-31(49-3)18-10-27)44(46)40(28-11-19-32(50-4)20-12-28)36-24-23-34(41(33)42(35)36)38(43(37)45)26-7-15-30(48-2)16-8-26/h5-24,45-46H,1-4H3
InChIKeyINGILXCCWSKOGV-UHFFFAOYSA-N
MW658.75 g/mol
LogP10.70
Rot. Bonds8

About 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol

1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol (PubChem CID 163210794) has the molecular formula C44H34O6 and a molecular weight of 658.75 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol.

Molecular Properties

Compound Name1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
PubChem CID163210794
Molecular FormulaC44H34O6
Molecular Weight658.75 g/mol
Exact Mass658.24
IUPAC Name1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
SMILESCOc1ccc(-c2c(O)c(-c3ccc(OC)cc3)c3ccc4c(-c5ccc(OC)cc5)c(O)c(-c5ccc(OC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C44H34O6/c1-47-29-13-5-25(6-14-29)37-33-21-22-35-39(27-9-17-31(49-3)18-10-27)44(46)40(28-11-19-32(50-4)20-12-28)36-24-23-34(41(33)42(35)36)38(43(37)45)26-7-15-30(48-2)16-8-26/h5-24,45-46H,1-4H3
InChIKeyINGILXCCWSKOGV-UHFFFAOYSA-N
XLogP10.70
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene
CID 163210798
1,2-bis(4-methoxyphenyl)-3-methylpyrene
CID 172999756
2,6,9,10-tetrakis(4-methoxyphenyl)anthracene
CID 139177810
ethane;4-(4-methoxyphenyl)phenol
CID 161219857
2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
CID 11521033
CID 11521033
3-chloro-2-(4-methoxyphenyl)phenol
CID 101453528
2,6-dimethoxy-1-(4-methoxyphenyl)naphthalene
CID 139203574
1-methoxy-4-[2-(4-methoxyphenyl)cyclopropen-1-yl]benzene
CID 86037545
9,24,36-tris(4-methoxyphenyl)tridecacyclo[20.18.2.22,5.16,10.126,30.03,18.04,15.019,41.023,37.025,35.038,42.014,44.034,43]hexatetraconta-1(40),2(46),3(18),4(15),5(45),6,8,10,12,14(44),16,19(41),20,22(42),23,25(35),26,28,30(43),31,33,36,38-tricosaene
CID 147141731
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(4-methoxyphenyl)phenyl]benzene
CID 102219520

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol?
The IUPAC name of 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol (CID 163210794) is 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol.
What is the SMILES notation for 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol?
The canonical SMILES for 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol is COc1ccc(-c2c(O)c(-c3ccc(OC)cc3)c3ccc4c(-c5ccc(OC)cc5)c(O)c(-c5ccc(OC)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol?
The InChIKey is INGILXCCWSKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O6/c1-47-29-13-5-25(6-14-29)37-33-21-22-35-39(27-9-17-31(49-3)18-10-27)44(46)40(28-11-19-32(50-4)20-12-28)36-24-23-34(41(33)42(35)36)38(43(37)45)26-7-15-30(48-2)16-8-26/h5-24,45-46H,1-4H3.
What are the key properties of 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol?
1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol has a molecular weight of 658.75 g/mol, XLogP of 10.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol is sourced from PubChem (CID 163210794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).