3,4-dimethylperylene

C22H16 — CID 20583839

IUPAC3,4-dimethylperylene
SMILESCc1ccc2c3cccc4cccc(c5ccc(C)c1c25)c43
InChIInChI=1S/C22H16/c1-13-9-11-18-16-7-3-5-15-6-4-8-17(21(15)16)19-12-10-14(2)20(13)22(18)19/h3-12H,1-2H3
InChIKeyZDOSPKJZEQLCLC-UHFFFAOYSA-N
MW280.37 g/mol
LogP6.35
Rot. Bonds

About 3,4-dimethylperylene

3,4-dimethylperylene (PubChem CID 20583839) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3,4-dimethylperylene.

Molecular Properties

Compound Name3,4-dimethylperylene
PubChem CID20583839
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Name3,4-dimethylperylene
SMILESCc1ccc2c3cccc4cccc(c5ccc(C)c1c25)c43
InChIInChI=1S/C22H16/c1-13-9-11-18-16-7-3-5-15-6-4-8-17(21(15)16)19-12-10-14(2)20(13)22(18)19/h3-12H,1-2H3
InChIKeyZDOSPKJZEQLCLC-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 56.35
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

heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
2,9,10-trimethylperylene
CID 58193405
3,4,9-trimethylperylene
CID 59598979
butane;perylene
CID 159762170
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene
CID 101455015
4-methylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),2(12),3,5,7(22),8,10,13,15,17(21),18-undecaene
CID 154735160
2-methylperylene;3-methylperylene
CID 157412879
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
1-dodecyl-3,4-dimethylperylene
CID 91013158
1,8-dimethylnaphthalene;ethane
CID 91447117
1,5,12-trimethyltriphenylene
CID 102264978

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylperylene?
The IUPAC name of 3,4-dimethylperylene (CID 20583839) is 3,4-dimethylperylene.
What is the SMILES notation for 3,4-dimethylperylene?
The canonical SMILES for 3,4-dimethylperylene is Cc1ccc2c3cccc4cccc(c5ccc(C)c1c25)c43.
What is the InChIKey of 3,4-dimethylperylene?
The InChIKey is ZDOSPKJZEQLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-13-9-11-18-16-7-3-5-15-6-4-8-17(21(15)16)19-12-10-14(2)20(13)22(18)19/h3-12H,1-2H3.
What are the key properties of 3,4-dimethylperylene?
3,4-dimethylperylene has a molecular weight of 280.37 g/mol, XLogP of 6.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylperylene is sourced from PubChem (CID 20583839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).