tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene

C137H138 — CID 160549128

IUPACtetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene
SMILESCC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cc1ccccc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3cc3ccccc23)cc1.c1ccc2ccccc2c1
InChIInChI=1S/3C26H18.C20H14.C10H8.C7H8.4C5H12.C2H6/c3*1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7;4*1-5(2,3)4;1-2/h3*1-18H;1-14H;1-8H;2-6H,1H3;4*1-4H3;1-2H3
InChIKeyQXVAFFQGKJRUJV-UHFFFAOYSA-N
MW1784.61 g/mol
LogP41.71
Rot. Bonds7

About tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene

tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene (PubChem CID 160549128) has the molecular formula C137H138 and a molecular weight of 1784.61 g/mol. Its IUPAC name is tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene.

Molecular Properties

Compound Nametetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene
PubChem CID160549128
Molecular FormulaC137H138
Molecular Weight1784.61 g/mol
Exact Mass1783.08
IUPAC Nametetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene
SMILESCC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cc1ccccc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3cc3ccccc23)cc1.c1ccc2ccccc2c1
InChIInChI=1S/3C26H18.C20H14.C10H8.C7H8.4C5H12.C2H6/c3*1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7;4*1-5(2,3)4;1-2/h3*1-18H;1-14H;1-8H;2-6H,1H3;4*1-4H3;1-2H3
InChIKeyQXVAFFQGKJRUJV-UHFFFAOYSA-N
XLogP41.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001784.61
LogP ≤ 541.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-anthracen-9-ylanthracene;toluene
CID 86148014
ethane;9-naphthalen-2-yl-10-phenylanthracene
CID 91207825
anthracene;tris(1,1'-biphenyl);tert-butylbenzene;heptakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;toluene
CID 163831786
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
N-(4-anthracen-9-ylphenyl)-4-phenylaniline;ethane
CID 142283277
2-methylnaphthalene;9-methyl-10-(4-phenylphenyl)anthracene;toluene
CID 143494695
9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
2,2-dimethylpropane;ethane;toluene;triphenylene
CID 163729298
bis(1,1'-biphenyl);ethane;naphthalene;toluene
CID 159439473
3-(4-methylphenyl)-1,2-diphenylnaphthalene
CID 178068265

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene?
The IUPAC name of tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene (CID 160549128) is tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene.
What is the SMILES notation for tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene?
The canonical SMILES for tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene is CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cc1ccccc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3cc3ccccc23)cc1.c1ccc2ccccc2c1.
What is the InChIKey of tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene?
The InChIKey is QXVAFFQGKJRUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H18.C20H14.C10H8.C7H8.4C5H12.C2H6/c3*1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7;4*1-5(2,3)4;1-2/h3*1-18H;1-14H;1-8H;2-6H,1H3;4*1-4H3;1-2H3.
What are the key properties of tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene?
tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene has a molecular weight of 1784.61 g/mol, XLogP of 41.71, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene is sourced from PubChem (CID 160549128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).