2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene

C124H108 — CID 159763691

IUPAC2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene
SMILESCc1c2ccccc2c(C)c2ccccc12.Cc1cc2cccc3c(C)cc4cccc1c4c23.Cc1ccc2c(C)cccc2c1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1ccc2ccc3c(C)ccc4ccc1c2c43.Cc1ccc2ccc3ccc(C)cc3c2c1
InChIInChI=1S/2C18H14.4C16H14.2C12H12/c1-11-9-13-5-4-8-16-12(2)10-14-6-3-7-15(11)17(14)18(13)16;1-11-3-5-13-8-10-16-12(2)4-6-14-7-9-15(11)17(13)18(14)16;1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-3-5-13-10-16-8-12(2)4-6-14(16)9-15(13)7-11;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-6-7-12-10(2)4-3-5-11(12)8-9/h2*3-10H,1-2H3;4*3-10H,1-2H3;2*3-8H,1-2H3
InChIKeyNFFMSXRRHUDRDQ-UHFFFAOYSA-N
MW1598.23 g/mol
LogP35.75
Rot. Bonds

About 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene

2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene (PubChem CID 159763691) has the molecular formula C124H108 and a molecular weight of 1598.23 g/mol. Its IUPAC name is 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene.

Molecular Properties

Compound Name2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene
PubChem CID159763691
Molecular FormulaC124H108
Molecular Weight1598.23 g/mol
Exact Mass1596.85
IUPAC Name2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene
SMILESCc1c2ccccc2c(C)c2ccccc12.Cc1cc2cccc3c(C)cc4cccc1c4c23.Cc1ccc2c(C)cccc2c1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1ccc2ccc3c(C)ccc4ccc1c2c43.Cc1ccc2ccc3ccc(C)cc3c2c1
InChIInChI=1S/2C18H14.4C16H14.2C12H12/c1-11-9-13-5-4-8-16-12(2)10-14-6-3-7-15(11)17(14)18(13)16;1-11-3-5-13-8-10-16-12(2)4-6-14-7-9-15(11)17(13)18(14)16;1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-3-5-13-10-16-8-12(2)4-6-14(16)9-15(13)7-11;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-6-7-12-10(2)4-3-5-11(12)8-9/h2*3-10H,1-2H3;4*3-10H,1-2H3;2*3-8H,1-2H3
InChIKeyNFFMSXRRHUDRDQ-UHFFFAOYSA-N
XLogP35.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.23
LogP ≤ 535.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene with MolForge

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Related Compounds

3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
1,2-dimethylnaphthalene;1,3-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 157418786
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
CID 157392918
1-methylanthracene;2-methylanthracene;9-methylanthracene;4-(10-methylanthracen-9-yl)benzo[a]anthracene;9-methyl-10-naphthalen-1-ylanthracene;9-methyl-10-phenanthren-1-ylanthracene
CID 161395588
1,5-dimethylanthracene;9,10-dimethylanthracene;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,8-dimethylnaphthalene;2,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;9,10-dimethylphenanthrene;2,9-dimethyl-1,10-phenanthroline;2,8-dimethylquinoline;2,7-dimethyltriphenylene;1,2-xylene;1,3-xylene;1,4-xylene
CID 162252070
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene
CID 159957602
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 162072402
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene?
The IUPAC name of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene (CID 159763691) is 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene.
What is the SMILES notation for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene?
The canonical SMILES for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene is Cc1c2ccccc2c(C)c2ccccc12.Cc1cc2cccc3c(C)cc4cccc1c4c23.Cc1ccc2c(C)cccc2c1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1ccc2ccc3c(C)ccc4ccc1c2c43.Cc1ccc2ccc3ccc(C)cc3c2c1.
What is the InChIKey of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene?
The InChIKey is NFFMSXRRHUDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14.4C16H14.2C12H12/c1-11-9-13-5-4-8-16-12(2)10-14-6-3-7-15(11)17(14)18(13)16;1-11-3-5-13-8-10-16-12(2)4-6-14-7-9-15(11)17(13)18(14)16;1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-3-5-13-10-16-8-12(2)4-6-14(16)9-15(13)7-11;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-6-7-12-10(2)4-3-5-11(12)8-9/h2*3-10H,1-2H3;4*3-10H,1-2H3;2*3-8H,1-2H3.
What are the key properties of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene?
2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene has a molecular weight of 1598.23 g/mol, XLogP of 35.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene is sourced from PubChem (CID 159763691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).