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

C76H94O4 — CID 139091326

IUPACcyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene
SMILESC1=C/CCCCCCCCCC/1.C1=C/CCCCCCCCCC/1.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
InChIInChI=1S/C52H50O4.2C12H22/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*1-2-4-6-8-10-12-11-9-7-5-3-1/h13-26H,1-12H3;2*1-2H,3-12H2/b;2*2-1+
InChIKeyOHXSXVIPJYJTFC-LVEZLNDCSA-N
MW1071.58 g/mol
LogP22.67
Rot. Bonds8

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

cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene (PubChem CID 139091326) has the molecular formula C76H94O4 and a molecular weight of 1071.58 g/mol. Its IUPAC name is cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene.

Molecular Properties

Compound Namecyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene
PubChem CID139091326
Molecular FormulaC76H94O4
Molecular Weight1071.58 g/mol
Exact Mass1070.72
IUPAC Namecyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene
SMILESC1=C/CCCCCCCCCC/1.C1=C/CCCCCCCCCC/1.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
InChIInChI=1S/C52H50O4.2C12H22/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*1-2-4-6-8-10-12-11-9-7-5-3-1/h13-26H,1-12H3;2*1-2H,3-12H2/b;2*2-1+
InChIKeyOHXSXVIPJYJTFC-LVEZLNDCSA-N
XLogP22.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.58
LogP ≤ 522.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)
CID 139091331
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
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
1-(3,6-dimethoxy-2-methylphenyl)-2,5-dimethoxy-3-methylbenzene
CID 143420181
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
2,6-bis(4-methoxy-2,6-dimethylphenyl)pyridine
CID 71374375
2-ethoxy-5-methoxy-1,3-dimethylbenzene
CID 130882299
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
3-methoxy-11-methyl-15,16-dihydrocyclopenta[a]phenanthren-17-one
CID 10084827
9-(2,6-dimethyl-4-naphthalen-1-ylphenyl)-10-(4-methoxy-2,6-dimethylphenyl)anthracene
CID 88542893
16-hydroxy-18-methoxy-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-14-one
CID 68870378
6-methoxy-4-methylisoindole-1,3-dione
CID 66672340

Frequently Asked Questions

What is the IUPAC name of cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene?
The IUPAC name of cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene (CID 139091326) is cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene.
What is the SMILES notation for cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene?
The canonical SMILES for cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene is C1=C/CCCCCCCCCC/1.C1=C/CCCCCCCCCC/1.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.
What is the InChIKey of cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene?
The InChIKey is OHXSXVIPJYJTFC-LVEZLNDCSA-N. The full InChI is InChI=1S/C52H50O4.2C12H22/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*1-2-4-6-8-10-12-11-9-7-5-3-1/h13-26H,1-12H3;2*1-2H,3-12H2/b;2*2-1+.
What are the key properties of cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene?
cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene has a molecular weight of 1071.58 g/mol, XLogP of 22.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene is sourced from PubChem (CID 139091326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).