ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine

C111H146N2 — CID 158446087

IUPACethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1.Cc1cccc2c1ccc1ccccc12.Cc1cccc2ccc3ccccc3c12.Cc1ccccn1.Cc1ccncc1
InChIInChI=1S/5C15H12.2C6H7N.12C2H6/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6;12*1-2/h5*2-10H,1H3;2*2-5H,1H3;12*1-2H3
InChIKeyHDKJDUKYRDZUPM-UHFFFAOYSA-N
MW1508.40 g/mol
LogP36.60
Rot. Bonds

About ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine

ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine (PubChem CID 158446087) has the molecular formula C111H146N2 and a molecular weight of 1508.40 g/mol. Its IUPAC name is ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine.

Molecular Properties

Compound Nameethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine
PubChem CID158446087
Molecular FormulaC111H146N2
Molecular Weight1508.40 g/mol
Exact Mass1507.15
IUPAC Nameethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1.Cc1cccc2c1ccc1ccccc12.Cc1cccc2ccc3ccccc3c12.Cc1ccccn1.Cc1ccncc1
InChIInChI=1S/5C15H12.2C6H7N.12C2H6/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6;12*1-2/h5*2-10H,1H3;2*2-5H,1H3;12*1-2H3
InChIKeyHDKJDUKYRDZUPM-UHFFFAOYSA-N
XLogP36.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.40
LogP ≤ 536.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
CID 160604246
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
1-methylnaphthalene;2-methylnaphthalene;2-methylpyridine;3-methylpyridine;4-methylpyridine
CID 161038141
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
1,6-dimethylphenanthrene;ethane
CID 144939314
2,9-dimethylpicene
CID 15509
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
1,5-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
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
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine?
The IUPAC name of ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine (CID 158446087) is ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine.
What is the SMILES notation for ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine?
The canonical SMILES for ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1.Cc1cccc2c1ccc1ccccc12.Cc1cccc2ccc3ccccc3c12.Cc1ccccn1.Cc1ccncc1.
What is the InChIKey of ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine?
The InChIKey is HDKJDUKYRDZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/5C15H12.2C6H7N.12C2H6/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6;12*1-2/h5*2-10H,1H3;2*2-5H,1H3;12*1-2H3.
What are the key properties of ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine?
ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine has a molecular weight of 1508.40 g/mol, XLogP of 36.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;2-methylpyridine;4-methylpyridine is sourced from PubChem (CID 158446087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).