1,2-bis(chloromethyl)perylene

C22H14Cl2 — CID 154400811

IUPAC1,2-bis(chloromethyl)perylene
SMILESClCc1cc2cccc3c4cccc5cccc(c(c1CCl)c23)c54
InChIInChI=1S/C22H14Cl2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H,11-12H2
InChIKeyKPIBDXGJBLWEEW-UHFFFAOYSA-N
MW349.26 g/mol
LogP7.21
Rot. Bonds2

About 1,2-bis(chloromethyl)perylene

1,2-bis(chloromethyl)perylene (PubChem CID 154400811) has the molecular formula C22H14Cl2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1,2-bis(chloromethyl)perylene.

Molecular Properties

Compound Name1,2-bis(chloromethyl)perylene
PubChem CID154400811
Molecular FormulaC22H14Cl2
Molecular Weight349.26 g/mol
Exact Mass348.05
IUPAC Name1,2-bis(chloromethyl)perylene
SMILESClCc1cc2cccc3c4cccc5cccc(c(c1CCl)c23)c54
InChIInChI=1S/C22H14Cl2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H,11-12H2
InChIKeyKPIBDXGJBLWEEW-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[1-(hydroxymethyl)pyren-2-yl]methanol
CID 54570957
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
ethane;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 90911318
[1-(chloromethyl)pyren-2-yl]-dimethylsilane
CID 154394398
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928
1-chloroperylene;perylene
CID 175592023
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
trimethyl(pyren-4-ylmethyl)-λ4-sulfane
CID 89370316
4-(2-methylpropyl)pyrene
CID 18737026
6-pentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaenylmethanol
CID 141367882
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
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

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(chloromethyl)perylene?
The IUPAC name of 1,2-bis(chloromethyl)perylene (CID 154400811) is 1,2-bis(chloromethyl)perylene.
What is the SMILES notation for 1,2-bis(chloromethyl)perylene?
The canonical SMILES for 1,2-bis(chloromethyl)perylene is ClCc1cc2cccc3c4cccc5cccc(c(c1CCl)c23)c54.
What is the InChIKey of 1,2-bis(chloromethyl)perylene?
The InChIKey is KPIBDXGJBLWEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H,11-12H2.
What are the key properties of 1,2-bis(chloromethyl)perylene?
1,2-bis(chloromethyl)perylene has a molecular weight of 349.26 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(chloromethyl)perylene is sourced from PubChem (CID 154400811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).