bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene

C138H202 — CID 161112434

IUPACbis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2ccc3ccc(C)cc3c2c1.Cc1cccc2c1ccc1c(C)cccc12.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.5C16H14.20C2H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;1-11-5-3-7-15-13(11)9-10-14-12(2)6-4-8-16(14)15;2*1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15;20*1-2/h1-12H;5*3-10H,1-2H3;20*1-2H3
InChIKeyUJWJBOXJZSRXMX-UHFFFAOYSA-N
MW1861.13 g/mol
LogP48.72
Rot. Bonds

About bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene

bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene (PubChem CID 161112434) has the molecular formula C138H202 and a molecular weight of 1861.13 g/mol. Its IUPAC name is bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene.

Molecular Properties

Compound Namebis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
PubChem CID161112434
Molecular FormulaC138H202
Molecular Weight1861.13 g/mol
Exact Mass1859.58
IUPAC Namebis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2ccc3ccc(C)cc3c2c1.Cc1cccc2c1ccc1c(C)cccc12.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.5C16H14.20C2H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;1-11-5-3-7-15-13(11)9-10-14-12(2)6-4-8-16(14)15;2*1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15;20*1-2/h1-12H;5*3-10H,1-2H3;20*1-2H3
InChIKeyUJWJBOXJZSRXMX-UHFFFAOYSA-N
XLogP48.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001861.13
LogP ≤ 548.72
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

1,6-dimethylphenanthrene;ethane
CID 144939314
2,9-dimethylpicene
CID 15509
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
CID 160604246
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
methane;1-methylphenanthrene
CID 175001905
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
CID 164992833
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
2,7-dimethylphenanthrene;ethane
CID 91503011
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915

Frequently Asked Questions

What is the IUPAC name of bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene?
The IUPAC name of bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene (CID 161112434) is bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene.
What is the SMILES notation for bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene?
The canonical SMILES for bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1ccc2c(ccc3c(C)cccc32)c1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2ccc3ccc(C)cc3c2c1.Cc1cccc2c1ccc1c(C)cccc12.c1ccc2c(c1)c1ccccc1c1ccccc21.
What is the InChIKey of bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene?
The InChIKey is UJWJBOXJZSRXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.5C16H14.20C2H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;1-11-5-3-7-15-13(11)9-10-14-12(2)6-4-8-16(14)15;2*1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15;20*1-2/h1-12H;5*3-10H,1-2H3;20*1-2H3.
What are the key properties of bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene?
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene has a molecular weight of 1861.13 g/mol, XLogP of 48.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene is sourced from PubChem (CID 161112434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).