2,6-dichlorobenzo[a]pyrene

C20H10Cl2 — CID 177251790

IUPAC2,6-dichlorobenzo[a]pyrene
SMILESClc1cc2ccc3c(Cl)c4ccccc4c4ccc(c1)c2c34
InChIInChI=1S/C20H10Cl2/c21-13-9-11-5-7-15-14-3-1-2-4-16(14)20(22)17-8-6-12(10-13)18(11)19(15)17/h1-10H
InChIKeyZLLHUFYZBZBYAG-UHFFFAOYSA-N
MW321.21 g/mol
LogP7.04
Rot. Bonds

About 2,6-dichlorobenzo[a]pyrene

2,6-dichlorobenzo[a]pyrene (PubChem CID 177251790) has the molecular formula C20H10Cl2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 2,6-dichlorobenzo[a]pyrene.

Molecular Properties

Compound Name2,6-dichlorobenzo[a]pyrene
PubChem CID177251790
Molecular FormulaC20H10Cl2
Molecular Weight321.21 g/mol
Exact Mass320.02
IUPAC Name2,6-dichlorobenzo[a]pyrene
SMILESClc1cc2ccc3c(Cl)c4ccccc4c4ccc(c1)c2c34
InChIInChI=1S/C20H10Cl2/c21-13-9-11-5-7-15-14-3-1-2-4-16(14)20(22)17-8-6-12(10-13)18(11)19(15)17/h1-10H
InChIKeyZLLHUFYZBZBYAG-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 57.04
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

9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene
CID 175704948
5,12-dichlorotetracene
CID 87498157
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
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
CID 89280620
decacyclo[27.5.2.02,19.04,17.05,10.011,16.020,33.023,32.026,31.030,34]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23(32),24,26(31),27,29,33,35-octadecaene
CID 102147031
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
CID 21083049
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
CID 162412244
1-chloro-2-fluoropyrene
CID 139789951
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
heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
CID 11814412

Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorobenzo[a]pyrene?
The IUPAC name of 2,6-dichlorobenzo[a]pyrene (CID 177251790) is 2,6-dichlorobenzo[a]pyrene.
What is the SMILES notation for 2,6-dichlorobenzo[a]pyrene?
The canonical SMILES for 2,6-dichlorobenzo[a]pyrene is Clc1cc2ccc3c(Cl)c4ccccc4c4ccc(c1)c2c34.
What is the InChIKey of 2,6-dichlorobenzo[a]pyrene?
The InChIKey is ZLLHUFYZBZBYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2/c21-13-9-11-5-7-15-14-3-1-2-4-16(14)20(22)17-8-6-12(10-13)18(11)19(15)17/h1-10H.
What are the key properties of 2,6-dichlorobenzo[a]pyrene?
2,6-dichlorobenzo[a]pyrene has a molecular weight of 321.21 g/mol, XLogP of 7.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorobenzo[a]pyrene is sourced from PubChem (CID 177251790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).