3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene

C31H26 — CID 162477578

IUPAC3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene
SMILESCc1ccccc1-c1cc(C)c2c(C)ccc3c4ccc(C)c5c(C)ccc(c1c23)c54
InChIInChI=1S/C31H26/c1-17-8-6-7-9-22(17)26-16-21(5)28-20(4)11-14-24-23-13-10-18(2)27-19(3)12-15-25(29(23)27)30(26)31(24)28/h6-16H,1-5H3
InChIKeyZNAPWZXSQXHMLD-UHFFFAOYSA-N
MW398.55 g/mol
LogP8.95
Rot. Bonds1

About 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene

3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene (PubChem CID 162477578) has the molecular formula C31H26 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene.

Molecular Properties

Compound Name3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene
PubChem CID162477578
Molecular FormulaC31H26
Molecular Weight398.55 g/mol
Exact Mass398.20
IUPAC Name3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene
SMILESCc1ccccc1-c1cc(C)c2c(C)ccc3c4ccc(C)c5c(C)ccc(c1c23)c54
InChIInChI=1S/C31H26/c1-17-8-6-7-9-22(17)26-16-21(5)28-20(4)11-14-24-23-13-10-18(2)27-19(3)12-15-25(29(23)27)30(26)31(24)28/h6-16H,1-5H3
InChIKeyZNAPWZXSQXHMLD-UHFFFAOYSA-N
XLogP8.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 58.95
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

7,14,25,32-tetrakis(2-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58401931
19-(2-methylphenyl)tridecacyclo[22.17.2.225,28.13,10.02,20.04,9.011,16.021,42.026,38.027,35.029,34.039,43.018,46]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,17,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene
CID 153466611
13-methylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 13440491
1-(2-methylphenyl)picene
CID 173138076
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
3,4,9-trimethylperylene
CID 59598979
3,4-dimethylperylene
CID 20583839
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
butane;1,4-dimethyl-2-(2-methylphenyl)benzene
CID 142975298
dimethylsilane;1-methyl-2-(2-methylphenyl)benzene
CID 162166796
1,5,12-trimethyltriphenylene
CID 102264978
7-(2-methylphenyl)-10,21-diphenyl-24-(2-phenylphenyl)nonacyclo[17.9.2.22,5.03,15.04,12.06,11.016,29.020,25.026,30]dotriaconta-1(28),2(32),3(15),4(12),5(31),6,8,10,13,16(29),17,19(30),20,22,24,26-hexadecaene
CID 58927051

Frequently Asked Questions

What is the IUPAC name of 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene?
The IUPAC name of 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene (CID 162477578) is 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene.
What is the SMILES notation for 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene?
The canonical SMILES for 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene is Cc1ccccc1-c1cc(C)c2c(C)ccc3c4ccc(C)c5c(C)ccc(c1c23)c54.
What is the InChIKey of 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene?
The InChIKey is ZNAPWZXSQXHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26/c1-17-8-6-7-9-22(17)26-16-21(5)28-20(4)11-14-24-23-13-10-18(2)27-19(3)12-15-25(29(23)27)30(26)31(24)28/h6-16H,1-5H3.
What are the key properties of 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene?
3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene has a molecular weight of 398.55 g/mol, XLogP of 8.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene is sourced from PubChem (CID 162477578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).