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

C48H42O6 — CID 163210798

IUPAC2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene
SMILESCCOc1c(-c2ccc(OC)cc2)c2ccc3c(-c4ccc(OC)cc4)c(OCC)c(-c4ccc(OC)cc4)c4ccc(c1-c1ccc(OC)cc1)c2c34
InChIInChI=1S/C48H42O6/c1-7-53-47-41(29-9-17-33(49-3)18-10-29)37-25-27-39-43(31-13-21-35(51-5)22-14-31)48(54-8-2)44(32-15-23-36(52-6)24-16-32)40-28-26-38(45(37)46(39)40)42(47)30-11-19-34(50-4)20-12-30/h9-28H,7-8H2,1-6H3
InChIKeyLJQYXWVDQRIMGQ-UHFFFAOYSA-N
MW714.86 g/mol
LogP12.08
Rot. Bonds12

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

2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene (PubChem CID 163210798) has the molecular formula C48H42O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene.

Molecular Properties

Compound Name2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene
PubChem CID163210798
Molecular FormulaC48H42O6
Molecular Weight714.86 g/mol
Exact Mass714.30
IUPAC Name2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene
SMILESCCOc1c(-c2ccc(OC)cc2)c2ccc3c(-c4ccc(OC)cc4)c(OCC)c(-c4ccc(OC)cc4)c4ccc(c1-c1ccc(OC)cc1)c2c34
InChIInChI=1S/C48H42O6/c1-7-53-47-41(29-9-17-33(49-3)18-10-29)37-25-27-39-43(31-13-21-35(51-5)22-14-31)48(54-8-2)44(32-15-23-36(52-6)24-16-32)40-28-26-38(45(37)46(39)40)42(47)30-11-19-34(50-4)20-12-30/h9-28H,7-8H2,1-6H3
InChIKeyLJQYXWVDQRIMGQ-UHFFFAOYSA-N
XLogP12.08
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 512.08
H-Bond Donors ≤ 50
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-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene
CID 175215990
1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
CID 163210794
1,2-bis(4-methoxyphenyl)-3-methylpyrene
CID 172999756
2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076
2,6,9,10-tetrakis(4-methoxyphenyl)anthracene
CID 139177810
2-ethoxy-1,3,4-tris(4-ethoxyphenyl)benzene
CID 173362856
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
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
3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline
CID 170561180
1-methoxy-4-methylbenzene;propane
CID 142064987
4-ethoxy-N,N-bis(2-methylpropyl)aniline;4-methoxy-N,N-bis(2-methylpropyl)aniline
CID 161278996
9-(4-ethoxyphenyl)acridine
CID 18966036

Frequently Asked Questions

What is the IUPAC name of 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene?
The IUPAC name of 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene (CID 163210798) is 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene.
What is the SMILES notation for 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene?
The canonical SMILES for 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene is CCOc1c(-c2ccc(OC)cc2)c2ccc3c(-c4ccc(OC)cc4)c(OCC)c(-c4ccc(OC)cc4)c4ccc(c1-c1ccc(OC)cc1)c2c34.
What is the InChIKey of 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene?
The InChIKey is LJQYXWVDQRIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O6/c1-7-53-47-41(29-9-17-33(49-3)18-10-29)37-25-27-39-43(31-13-21-35(51-5)22-14-31)48(54-8-2)44(32-15-23-36(52-6)24-16-32)40-28-26-38(45(37)46(39)40)42(47)30-11-19-34(50-4)20-12-30/h9-28H,7-8H2,1-6H3.
What are the key properties of 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene?
2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene has a molecular weight of 714.86 g/mol, XLogP of 12.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene is sourced from PubChem (CID 163210798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).