1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)

C68H70O4 — CID 139091331

IUPAC1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)
SMILESCOc1cc(C)c(-c2cc(-c3c(C)cc(OC)cc3C)c3ccc4c(-c5c(C)cc(OC)cc5C)cc(-c5c(C)cc(OC)cc5C)c5ccc2c3c54)c(C)c1.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/C52H50O4.2C8H10/c1-27-17-35(53-9)18-28(2)47(27)43-25-44(48-29(3)19-36(54-10)20-30(48)4)40-15-16-42-46(50-33(7)23-38(56-12)24-34(50)8)26-45(41-14-13-39(43)51(40)52(41)42)49-31(5)21-37(55-11)22-32(49)6;2*1-7-5-3-4-6-8(7)2/h13-26H,1-12H3;2*3-6H,1-2H3
InChIKeyXXUCFZHWFRZKHY-UHFFFAOYSA-N
MW951.30 g/mol
LogP18.36
Rot. Bonds8

About 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)

1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene) (PubChem CID 139091331) has the molecular formula C68H70O4 and a molecular weight of 951.30 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene).

Molecular Properties

Compound Name1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)
PubChem CID139091331
Molecular FormulaC68H70O4
Molecular Weight951.30 g/mol
Exact Mass950.53
IUPAC Name1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)
SMILESCOc1cc(C)c(-c2cc(-c3c(C)cc(OC)cc3C)c3ccc4c(-c5c(C)cc(OC)cc5C)cc(-c5c(C)cc(OC)cc5C)c5ccc2c3c54)c(C)c1.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/C52H50O4.2C8H10/c1-27-17-35(53-9)18-28(2)47(27)43-25-44(48-29(3)19-36(54-10)20-30(48)4)40-15-16-42-46(50-33(7)23-38(56-12)24-34(50)8)26-45(41-14-13-39(43)51(40)52(41)42)49-31(5)21-37(55-11)22-32(49)6;2*1-7-5-3-4-6-8(7)2/h13-26H,1-12H3;2*3-6H,1-2H3
InChIKeyXXUCFZHWFRZKHY-UHFFFAOYSA-N
XLogP18.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.30
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene
CID 139091326
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene
CID 170525715
1,3-dimethoxy-5-(2-methylphenyl)benzene
CID 86038743
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832
9-(2,6-dimethyl-4-naphthalen-1-ylphenyl)-10-(4-methoxy-2,6-dimethylphenyl)anthracene
CID 88542893
2,6-bis(4-methoxy-2,6-dimethylphenyl)pyridine
CID 71374375
[4-[3,8-bis(2,6-dimethylphenyl)-6-(4-trimethylsilylphenyl)pyren-1-yl]phenyl]-trimethylsilane
CID 59391265
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261
5-methoxy-1,2-dimethyl-3-phenylbenzene
CID 67554747
bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene
CID 139091337

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)?
The IUPAC name of 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene) (CID 139091331) is 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene).
What is the SMILES notation for 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)?
The canonical SMILES for 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene) is COc1cc(C)c(-c2cc(-c3c(C)cc(OC)cc3C)c3ccc4c(-c5c(C)cc(OC)cc5C)cc(-c5c(C)cc(OC)cc5C)c5ccc2c3c54)c(C)c1.Cc1ccccc1C.Cc1ccccc1C.
What is the InChIKey of 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)?
The InChIKey is XXUCFZHWFRZKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50O4.2C8H10/c1-27-17-35(53-9)18-28(2)47(27)43-25-44(48-29(3)19-36(54-10)20-30(48)4)40-15-16-42-46(50-33(7)23-38(56-12)24-34(50)8)26-45(41-14-13-39(43)51(40)52(41)42)49-31(5)21-37(55-11)22-32(49)6;2*1-7-5-3-4-6-8(7)2/h13-26H,1-12H3;2*3-6H,1-2H3.
What are the key properties of 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)?
1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene) has a molecular weight of 951.30 g/mol, XLogP of 18.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene) is sourced from PubChem (CID 139091331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).