1,3,4-trimethylphenanthrene

C17H16 — CID 53421592

IUPAC1,3,4-trimethylphenanthrene
SMILESCc1cc(C)c2ccc3ccccc3c2c1C
InChIInChI=1S/C17H16/c1-11-10-12(2)15-9-8-14-6-4-5-7-16(14)17(15)13(11)3/h4-10H,1-3H3
InChIKeyGGQWQWFKALGQDT-UHFFFAOYSA-N
MW220.31 g/mol
LogP4.92
Rot. Bonds

About 1,3,4-trimethylphenanthrene

1,3,4-trimethylphenanthrene (PubChem CID 53421592) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1,3,4-trimethylphenanthrene.

Molecular Properties

Compound Name1,3,4-trimethylphenanthrene
PubChem CID53421592
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name1,3,4-trimethylphenanthrene
SMILESCc1cc(C)c2ccc3ccccc3c2c1C
InChIInChI=1S/C17H16/c1-11-10-12(2)15-9-8-14-6-4-5-7-16(14)17(15)13(11)3/h4-10H,1-3H3
InChIKeyGGQWQWFKALGQDT-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.92
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

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3-methyl-1,6-dinaphthalen-1-ylpyrene
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5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
CID 3559832
1,2-dimethylnaphthalene;ethane
CID 90922397
1,2-dimethyltriphenylene;ethane
CID 145144770
1,2-dimethylnaphthalene;hydrobromide
CID 174429192
4,10-dimethylpyrene
CID 91667650
5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine
CID 139983910
benzo[c]phenanthrene;chrysene
CID 161372898
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethylphenanthrene?
The IUPAC name of 1,3,4-trimethylphenanthrene (CID 53421592) is 1,3,4-trimethylphenanthrene.
What is the SMILES notation for 1,3,4-trimethylphenanthrene?
The canonical SMILES for 1,3,4-trimethylphenanthrene is Cc1cc(C)c2ccc3ccccc3c2c1C.
What is the InChIKey of 1,3,4-trimethylphenanthrene?
The InChIKey is GGQWQWFKALGQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-11-10-12(2)15-9-8-14-6-4-5-7-16(14)17(15)13(11)3/h4-10H,1-3H3.
What are the key properties of 1,3,4-trimethylphenanthrene?
1,3,4-trimethylphenanthrene has a molecular weight of 220.31 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethylphenanthrene is sourced from PubChem (CID 53421592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).