1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene

C48H42 — CID 160604246

IUPAC1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
SMILESCc1cc(C)c2ccc3ccccc3c2c1.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1cccc2c1ccc1cccc(C)c12
InChIInChI=1S/3C16H14/c1-11-5-4-8-15-14(11)10-9-13-7-3-6-12(2)16(13)15;1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15;1-11-9-12(2)14-8-7-13-5-3-4-6-15(13)16(14)10-11/h3*3-10H,1-2H3
InChIKeyREQZXPIRTVHASQ-UHFFFAOYSA-N
MW618.86 g/mol
LogP13.83
Rot. Bonds

About 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene

1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene (PubChem CID 160604246) has the molecular formula C48H42 and a molecular weight of 618.86 g/mol. Its IUPAC name is 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene.

Molecular Properties

Compound Name1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
PubChem CID160604246
Molecular FormulaC48H42
Molecular Weight618.86 g/mol
Exact Mass618.33
IUPAC Name1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
SMILESCc1cc(C)c2ccc3ccccc3c2c1.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1cccc2c1ccc1cccc(C)c12
InChIInChI=1S/3C16H14/c1-11-5-4-8-15-14(11)10-9-13-7-3-6-12(2)16(13)15;1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15;1-11-9-12(2)14-8-7-13-5-3-4-6-15(13)16(14)10-11/h3*3-10H,1-2H3
InChIKeyREQZXPIRTVHASQ-UHFFFAOYSA-N
XLogP13.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
CID 158817490
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
2,9-dimethylpicene
CID 15509
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
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
ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine
CID 158446087
1,6-dimethylphenanthrene;ethane
CID 144939314
1,2-dimethylnaphthalene;1,3-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 157418786

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene?
The IUPAC name of 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene (CID 160604246) is 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene.
What is the SMILES notation for 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene?
The canonical SMILES for 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene is Cc1cc(C)c2ccc3ccccc3c2c1.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1cccc2c1ccc1cccc(C)c12.
What is the InChIKey of 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene?
The InChIKey is REQZXPIRTVHASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14/c1-11-5-4-8-15-14(11)10-9-13-7-3-6-12(2)16(13)15;1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15;1-11-9-12(2)14-8-7-13-5-3-4-6-15(13)16(14)10-11/h3*3-10H,1-2H3.
What are the key properties of 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene?
1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene has a molecular weight of 618.86 g/mol, XLogP of 13.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene is sourced from PubChem (CID 160604246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).