3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene

C117H140 — CID 158321932

IUPAC3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2cccc3ccc4cccc1c4c32.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C17H12.C16H14.3C15H12.11C2H6/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;11*1-2/h2*2-10H,1H3;3-10H,1-2H3;3*2-10H,1H3;11*1-2H3
InChIKeyGOYMMJXAFQNDNW-UHFFFAOYSA-N
MW1546.41 g/mol
LogP38.59
Rot. Bonds

About 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene

3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene (PubChem CID 158321932) has the molecular formula C117H140 and a molecular weight of 1546.41 g/mol. Its IUPAC name is 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene.

Molecular Properties

Compound Name3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
PubChem CID158321932
Molecular FormulaC117H140
Molecular Weight1546.41 g/mol
Exact Mass1545.10
IUPAC Name3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2cccc3ccc4cccc1c4c32.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C17H12.C16H14.3C15H12.11C2H6/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;11*1-2/h2*2-10H,1H3;3-10H,1-2H3;3*2-10H,1H3;11*1-2H3
InChIKeyGOYMMJXAFQNDNW-UHFFFAOYSA-N
XLogP38.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001546.41
LogP ≤ 538.59
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'}

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Related Compounds

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
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
1,5-dimethylnaphthalene;1,7-dimethylnaphthalene;1,8-dimethylnaphthalene;1,10-dimethylperylene;2,10-dimethylperylene;3,4-dimethylperylene;3,9-dimethylperylene;3,10-dimethylperylene;1,7-dimethylphenanthrene;2,6-dimethylphenanthrene;2,7-dimethylphenanthrene;2,9-dimethylphenanthrene;2,10-dimethylphenanthrene;2,7,9-trimethylphenanthrene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159614590
1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
CID 160604246
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
CID 158574724
1,6-dimethylphenanthrene;ethane
CID 144939314
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene
CID 158740901

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene?
The IUPAC name of 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene (CID 158321932) is 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene.
What is the SMILES notation for 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene?
The canonical SMILES for 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2cccc3ccc4cccc1c4c32.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene?
The InChIKey is GOYMMJXAFQNDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12.C16H14.3C15H12.11C2H6/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;11*1-2/h2*2-10H,1H3;3-10H,1-2H3;3*2-10H,1H3;11*1-2H3.
What are the key properties of 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene?
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene has a molecular weight of 1546.41 g/mol, XLogP of 38.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene is sourced from PubChem (CID 158321932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).