1-dodecyl-3,4-dimethylperylene

C34H40 — CID 91013158

IUPAC1-dodecyl-3,4-dimethylperylene
SMILESCCCCCCCCCCCCc1cc(C)c2c(C)ccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C34H40/c1-4-5-6-7-8-9-10-11-12-13-16-27-23-25(3)31-24(2)21-22-29-28-19-14-17-26-18-15-20-30(32(26)28)33(27)34(29)31/h14-15,17-23H,4-13,16H2,1-3H3
InChIKeyPJKOYNOWLFAONZ-UHFFFAOYSA-N
MW448.69 g/mol
LogP10.82
Rot. Bonds11

About 1-dodecyl-3,4-dimethylperylene

1-dodecyl-3,4-dimethylperylene (PubChem CID 91013158) has the molecular formula C34H40 and a molecular weight of 448.69 g/mol. Its IUPAC name is 1-dodecyl-3,4-dimethylperylene.

Molecular Properties

Compound Name1-dodecyl-3,4-dimethylperylene
PubChem CID91013158
Molecular FormulaC34H40
Molecular Weight448.69 g/mol
Exact Mass448.31
IUPAC Name1-dodecyl-3,4-dimethylperylene
SMILESCCCCCCCCCCCCc1cc(C)c2c(C)ccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C34H40/c1-4-5-6-7-8-9-10-11-12-13-16-27-23-25(3)31-24(2)21-22-29-28-19-14-17-26-18-15-20-30(32(26)28)33(27)34(29)31/h14-15,17-23H,4-13,16H2,1-3H3
InChIKeyPJKOYNOWLFAONZ-UHFFFAOYSA-N
XLogP10.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
CID 159324779
1,2,3,4-tetraoctylpyrene
CID 149434411
3,4-dimethylperylene
CID 20583839
1-hexadecylpyrene
CID 12966317
1-hexylbenzo[a]pyrene
CID 139846085
1-tetradecylnaphthalene
CID 14402128
5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
CID 140650188
4,9-dihexylpicene
CID 58426524
1-chloropentane;perylene
CID 174651563
4,9-didodecylpicene
CID 58426566
2-hexylpyren-1-amine
CID 87887526
9-hexylpyren-1-amine
CID 87887470

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3,4-dimethylperylene?
The IUPAC name of 1-dodecyl-3,4-dimethylperylene (CID 91013158) is 1-dodecyl-3,4-dimethylperylene.
What is the SMILES notation for 1-dodecyl-3,4-dimethylperylene?
The canonical SMILES for 1-dodecyl-3,4-dimethylperylene is CCCCCCCCCCCCc1cc(C)c2c(C)ccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of 1-dodecyl-3,4-dimethylperylene?
The InChIKey is PJKOYNOWLFAONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40/c1-4-5-6-7-8-9-10-11-12-13-16-27-23-25(3)31-24(2)21-22-29-28-19-14-17-26-18-15-20-30(32(26)28)33(27)34(29)31/h14-15,17-23H,4-13,16H2,1-3H3.
What are the key properties of 1-dodecyl-3,4-dimethylperylene?
1-dodecyl-3,4-dimethylperylene has a molecular weight of 448.69 g/mol, XLogP of 10.82, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3,4-dimethylperylene is sourced from PubChem (CID 91013158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).