1-chloroperylene;perylene

C40H23Cl — CID 175592023

IUPAC1-chloroperylene;perylene
SMILESClc1ccc2cccc3c4cccc5cccc(c1c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H11Cl.C20H12/c21-17-11-10-13-6-2-8-15-14-7-1-4-12-5-3-9-16(18(12)14)20(17)19(13)15;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-11H;1-12H
InChIKeyNYVZDEOZFBQSJK-UHFFFAOYSA-N
MW539.08 g/mol
LogP12.13
Rot. Bonds

About 1-chloroperylene;perylene

1-chloroperylene;perylene (PubChem CID 175592023) has the molecular formula C40H23Cl and a molecular weight of 539.08 g/mol. Its IUPAC name is 1-chloroperylene;perylene.

Molecular Properties

Compound Name1-chloroperylene;perylene
PubChem CID175592023
Molecular FormulaC40H23Cl
Molecular Weight539.08 g/mol
Exact Mass538.15
IUPAC Name1-chloroperylene;perylene
SMILESClc1ccc2cccc3c4cccc5cccc(c1c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H11Cl.C20H12/c21-17-11-10-13-6-2-8-15-14-7-1-4-12-5-3-9-16(18(12)14)20(17)19(13)15;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-11H;1-12H
InChIKeyNYVZDEOZFBQSJK-UHFFFAOYSA-N
XLogP12.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 512.13
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 1-chloroperylene;perylene 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

5,6,7,9,10,11,16-heptachlorodecacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2(25),3(13),4(36),5,7,9,11,14(24),15,17,19(35),20,22,26,28,30(34),31-octadecaene
CID 99711976
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
benzo[e]pyrene
CID 9128
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-chloro-4-fluorobenzo[c]phenanthrene
CID 11108760
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
8-chloro-1-methoxybenzo[e]pyrene
CID 12727109
1-ethenylperylene
CID 22173667
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
perylen-1-ylcyanamide
CID 57060907
2-perylen-1-ylacetic acid
CID 161167078
ethane-1,2-diol;perylene
CID 87614452

Frequently Asked Questions

What is the IUPAC name of 1-chloroperylene;perylene?
The IUPAC name of 1-chloroperylene;perylene (CID 175592023) is 1-chloroperylene;perylene.
What is the SMILES notation for 1-chloroperylene;perylene?
The canonical SMILES for 1-chloroperylene;perylene is Clc1ccc2cccc3c4cccc5cccc(c1c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of 1-chloroperylene;perylene?
The InChIKey is NYVZDEOZFBQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl.C20H12/c21-17-11-10-13-6-2-8-15-14-7-1-4-12-5-3-9-16(18(12)14)20(17)19(13)15;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-11H;1-12H.
What are the key properties of 1-chloroperylene;perylene?
1-chloroperylene;perylene has a molecular weight of 539.08 g/mol, XLogP of 12.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroperylene;perylene is sourced from PubChem (CID 175592023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).