2-methylperylene;3-methylperylene

C42H28 — CID 157412879

IUPAC2-methylperylene;3-methylperylene
SMILESCc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/2C21H14/c1-13-11-15-7-4-9-17-16-8-2-5-14-6-3-10-18(20(14)16)19(12-13)21(15)17;1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19/h2*2-12H,1H3
InChIKeyBOMLKLIWFYFOMQ-UHFFFAOYSA-N
MW532.69 g/mol
LogP12.09
Rot. Bonds

About 2-methylperylene;3-methylperylene

2-methylperylene;3-methylperylene (PubChem CID 157412879) has the molecular formula C42H28 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-methylperylene;3-methylperylene.

Molecular Properties

Compound Name2-methylperylene;3-methylperylene
PubChem CID157412879
Molecular FormulaC42H28
Molecular Weight532.69 g/mol
Exact Mass532.22
IUPAC Name2-methylperylene;3-methylperylene
SMILESCc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/2C21H14/c1-13-11-15-7-4-9-17-16-8-2-5-14-6-3-10-18(20(14)16)19(12-13)21(15)17;1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19/h2*2-12H,1H3
InChIKeyBOMLKLIWFYFOMQ-UHFFFAOYSA-N
XLogP12.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 512.09
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'}

Analyze 2-methylperylene;3-methylperylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,9,10-trimethylperylene
CID 58193405
3,4-dimethylperylene
CID 20583839
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
3,4,9-trimethylperylene
CID 59598979
4,5,32-trimethyldecacyclo[16.16.2.12,6.119,23.011,35.012,17.028,36.029,34.010,38.027,37]octatriaconta-1(34),2(38),3,5,7,9,11(35),12,14,16,18(36),19,21,23(37),24,26,28,30,32-nonadecaene
CID 122397291
16-methyl-8-(6-methylnaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59090434
ethane;3-methylperylene;4-methyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 143269201
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
CID 160604246
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
(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene
CID 143445040

Frequently Asked Questions

What is the IUPAC name of 2-methylperylene;3-methylperylene?
The IUPAC name of 2-methylperylene;3-methylperylene (CID 157412879) is 2-methylperylene;3-methylperylene.
What is the SMILES notation for 2-methylperylene;3-methylperylene?
The canonical SMILES for 2-methylperylene;3-methylperylene is Cc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 2-methylperylene;3-methylperylene?
The InChIKey is BOMLKLIWFYFOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H14/c1-13-11-15-7-4-9-17-16-8-2-5-14-6-3-10-18(20(14)16)19(12-13)21(15)17;1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19/h2*2-12H,1H3.
What are the key properties of 2-methylperylene;3-methylperylene?
2-methylperylene;3-methylperylene has a molecular weight of 532.69 g/mol, XLogP of 12.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylperylene;3-methylperylene is sourced from PubChem (CID 157412879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).