tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene

C75H108 — CID 160655385

IUPACtris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene
SMILESCCc1c(C)cc(C)c(CC)c1CC.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)cc1C.Cc1cc(C)c(C)cc1C.Cc1cccc(C)c1
InChIInChI=1S/C14H22.3C11H16.2C10H14.C8H10/c1-6-12-10(4)9-11(5)13(7-2)14(12)8-3;3*1-7-6-8(2)10(4)11(5)9(7)3;2*1-7-5-9(3)10(4)6-8(7)2;1-7-4-3-5-8(2)6-7/h9H,6-8H2,1-5H3;3*6H,1-5H3;2*5-6H,1-4H3;3-6H,1-2H3
InChIKeyRKYYGOFRUMQOSX-UHFFFAOYSA-N
MW1009.69 g/mol
LogP21.82
Rot. Bonds3

About tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene

tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene (PubChem CID 160655385) has the molecular formula C75H108 and a molecular weight of 1009.69 g/mol. Its IUPAC name is tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene.

Molecular Properties

Compound Nametris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene
PubChem CID160655385
Molecular FormulaC75H108
Molecular Weight1009.69 g/mol
Exact Mass1008.85
IUPAC Nametris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene
SMILESCCc1c(C)cc(C)c(CC)c1CC.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)cc1C.Cc1cc(C)c(C)cc1C.Cc1cccc(C)c1
InChIInChI=1S/C14H22.3C11H16.2C10H14.C8H10/c1-6-12-10(4)9-11(5)13(7-2)14(12)8-3;3*1-7-6-8(2)10(4)11(5)9(7)3;2*1-7-5-9(3)10(4)6-8(7)2;1-7-4-3-5-8(2)6-7/h9H,6-8H2,1-5H3;3*6H,1-5H3;2*5-6H,1-4H3;3-6H,1-2H3
InChIKeyRKYYGOFRUMQOSX-UHFFFAOYSA-N
XLogP21.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.69
LogP ≤ 521.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;propane;1,3-xylene
CID 144528046
propane;1,2-xylene;1,3-xylene
CID 153377631
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CID 91269426
1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161029481
1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene
CID 158819449
ethane;1,3-xylene
CID 54570178
phosphane;tris(1,3-xylene)
CID 67351774
argon;1,3-xylene
CID 161468194
uranium;1,3-xylene
CID 142096795
1-ethyl-3-methylbenzene;methanamine
CID 167447790
bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159639769

Frequently Asked Questions

What is the IUPAC name of tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene?
The IUPAC name of tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene (CID 160655385) is tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene.
What is the SMILES notation for tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene?
The canonical SMILES for tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene is CCc1c(C)cc(C)c(CC)c1CC.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)cc1C.Cc1cc(C)c(C)cc1C.Cc1cccc(C)c1.
What is the InChIKey of tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene?
The InChIKey is RKYYGOFRUMQOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.3C11H16.2C10H14.C8H10/c1-6-12-10(4)9-11(5)13(7-2)14(12)8-3;3*1-7-6-8(2)10(4)11(5)9(7)3;2*1-7-5-9(3)10(4)6-8(7)2;1-7-4-3-5-8(2)6-7/h9H,6-8H2,1-5H3;3*6H,1-5H3;2*5-6H,1-4H3;3-6H,1-2H3.
What are the key properties of tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene?
tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene has a molecular weight of 1009.69 g/mol, XLogP of 21.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene is sourced from PubChem (CID 160655385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).