3,4-dimethylbenzo[a]anthracene

C20H16 — CID 154377924

IUPAC3,4-dimethylbenzo[a]anthracene
SMILESCc1ccc2c(ccc3cc4ccccc4cc32)c1C
InChIInChI=1S/C20H16/c1-13-7-9-19-18(14(13)2)10-8-17-11-15-5-3-4-6-16(15)12-20(17)19/h3-12H,1-2H3
InChIKeySRLWVSHOMGIRFP-UHFFFAOYSA-N
MW256.35 g/mol
LogP5.76
Rot. Bonds

About 3,4-dimethylbenzo[a]anthracene

3,4-dimethylbenzo[a]anthracene (PubChem CID 154377924) has the molecular formula C20H16 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3,4-dimethylbenzo[a]anthracene.

Molecular Properties

Compound Name3,4-dimethylbenzo[a]anthracene
PubChem CID154377924
Molecular FormulaC20H16
Molecular Weight256.35 g/mol
Exact Mass256.13
IUPAC Name3,4-dimethylbenzo[a]anthracene
SMILESCc1ccc2c(ccc3cc4ccccc4cc32)c1C
InChIInChI=1S/C20H16/c1-13-7-9-19-18(14(13)2)10-8-17-11-15-5-3-4-6-16(15)12-20(17)19/h3-12H,1-2H3
InChIKeySRLWVSHOMGIRFP-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.35
LogP ≤ 55.76
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

octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
boric acid;4-methylbenzo[a]anthracene
CID 175072566
1,2-dimethylnaphthalene;ethane;propane
CID 90958253
1,2-dimethylnaphthalene;ethane
CID 90922397
1,2-dimethylnaphthalene;hydrobromide
CID 174429192
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;ethane;1,2-xylene
CID 161084125
7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene
CID 58411348

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzo[a]anthracene?
The IUPAC name of 3,4-dimethylbenzo[a]anthracene (CID 154377924) is 3,4-dimethylbenzo[a]anthracene.
What is the SMILES notation for 3,4-dimethylbenzo[a]anthracene?
The canonical SMILES for 3,4-dimethylbenzo[a]anthracene is Cc1ccc2c(ccc3cc4ccccc4cc32)c1C.
What is the InChIKey of 3,4-dimethylbenzo[a]anthracene?
The InChIKey is SRLWVSHOMGIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16/c1-13-7-9-19-18(14(13)2)10-8-17-11-15-5-3-4-6-16(15)12-20(17)19/h3-12H,1-2H3.
What are the key properties of 3,4-dimethylbenzo[a]anthracene?
3,4-dimethylbenzo[a]anthracene has a molecular weight of 256.35 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzo[a]anthracene is sourced from PubChem (CID 154377924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).