3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene

C66H90 — CID 123153198

IUPAC3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene
SMILESCCCCC(CC)Cc1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3c2)cc2c(CC(CC)CCCC)c(C)ccc12
InChIInChI=1S/C66H90/c1-19-23-25-45(21-3)31-49-33-47(39-61-56(49)28-27-44(6)57(61)32-46(22-4)26-24-20-2)48-38-59(51-36-54(65(13,14)15)42-55(37-51)66(16,17)18)60-30-43(5)29-58(62(60)40-48)50-34-52(63(7,8)9)41-53(35-50)64(10,11)12/h27-30,33-42,45-46H,19-26,31-32H2,1-18H3
InChIKeyVOQLSCWOCZTGLG-UHFFFAOYSA-N
MW883.45 g/mol
LogP20.32
Rot. Bonds15

About 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene

3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene (PubChem CID 123153198) has the molecular formula C66H90 and a molecular weight of 883.45 g/mol. Its IUPAC name is 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene.

Molecular Properties

Compound Name3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene
PubChem CID123153198
Molecular FormulaC66H90
Molecular Weight883.45 g/mol
Exact Mass882.70
IUPAC Name3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene
SMILESCCCCC(CC)Cc1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3c2)cc2c(CC(CC)CCCC)c(C)ccc12
InChIInChI=1S/C66H90/c1-19-23-25-45(21-3)31-49-33-47(39-61-56(49)28-27-44(6)57(61)32-46(22-4)26-24-20-2)48-38-59(51-36-54(65(13,14)15)42-55(37-51)66(16,17)18)60-30-43(5)29-58(62(60)40-48)50-34-52(63(7,8)9)41-53(35-50)64(10,11)12/h27-30,33-42,45-46H,19-26,31-32H2,1-18H3
InChIKeyVOQLSCWOCZTGLG-UHFFFAOYSA-N
XLogP20.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.45
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene
CID 123741523
1,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,7-dimethylnaphthalene;1,5-dibutyl-3,7-dimethylnaphthalene;2,6-dimethyl-1-phenylnaphthalene;1-(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 157295897
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
1,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,7-dimethylnaphthalene;1,5-dibutyl-3,7-dimethylnaphthalene;2,6-dimethyl-1-phenylnaphthalene;1-(2-ethylhexyl)-3,7-dimethylnaphthalene;1,3,5,7-tetramethylnaphthalene;1,3,7-trimethylnaphthalene
CID 162154855
6-tert-butyl-4,8-bis(2-ethylhexyl)-N,N-bis(4-methylphenyl)naphthalen-2-amine
CID 130398300
1,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,7-dimethylnaphthalene;2,6-dibutyl-9,10-dimethylanthracene;2,6-ditert-butyl-9,10-dimethylanthracene;2,6-dimethyl-1-phenylnaphthalene;2-(2-ethylhexyl)-9,10-dimethylanthracene
CID 161343759
9-(2-ethylhexyl)-2-methyl-10-(4-methylphenyl)phenanthrene
CID 143125709
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene
CID 102054332
2-N,6-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4,8-bis(2-ethylhexyl)-2-N,6-N-bis(4-methylphenyl)naphthalene-2,6-diamine;2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(4-methylphenyl)-9,10-dioctylphenanthrene-2,7-diamine;4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N,11-N-bis(4-methylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine;2-N,7-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9,9,10,10-tetramethyl-2-N,7-N-bis(4-methylphenyl)phenanthrene-2,7-diamine
CID 160672496
[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphite
CID 70577163

Frequently Asked Questions

What is the IUPAC name of 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene?
The IUPAC name of 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene (CID 123153198) is 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene.
What is the SMILES notation for 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene?
The canonical SMILES for 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene is CCCCC(CC)Cc1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3c2)cc2c(CC(CC)CCCC)c(C)ccc12.
What is the InChIKey of 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene?
The InChIKey is VOQLSCWOCZTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H90/c1-19-23-25-45(21-3)31-49-33-47(39-61-56(49)28-27-44(6)57(61)32-46(22-4)26-24-20-2)48-38-59(51-36-54(65(13,14)15)42-55(37-51)66(16,17)18)60-30-43(5)29-58(62(60)40-48)50-34-52(63(7,8)9)41-53(35-50)64(10,11)12/h27-30,33-42,45-46H,19-26,31-32H2,1-18H3.
What are the key properties of 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene?
3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene has a molecular weight of 883.45 g/mol, XLogP of 20.32, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene is sourced from PubChem (CID 123153198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).