1,2,3,4,5,6,7,8,9,10-decachloropyrene

C16Cl10 — CID 15894973

IUPAC1,2,3,4,5,6,7,8,9,10-decachloropyrene
SMILESClc1c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)c(Cl)c4c(Cl)c(Cl)c(c1Cl)c2c34
InChIInChI=1S/C16Cl10/c17-7-3-1-2-5(9(7)19)13(23)16(26)14(24)6(2)10(20)8(18)4(1)12(22)15(25)11(3)21
InChIKeyPCEGQBZAYJMQAZ-UHFFFAOYSA-N
MW546.71 g/mol
LogP11.12
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,10-decachloropyrene

1,2,3,4,5,6,7,8,9,10-decachloropyrene (PubChem CID 15894973) has the molecular formula C16Cl10 and a molecular weight of 546.71 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decachloropyrene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decachloropyrene
PubChem CID15894973
Molecular FormulaC16Cl10
Molecular Weight546.71 g/mol
Exact Mass541.69
IUPAC Name1,2,3,4,5,6,7,8,9,10-decachloropyrene
SMILESClc1c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)c(Cl)c4c(Cl)c(Cl)c(c1Cl)c2c34
InChIInChI=1S/C16Cl10/c17-7-3-1-2-5(9(7)19)13(23)16(26)14(24)6(2)10(20)8(18)4(1)12(22)15(25)11(3)21
InChIKeyPCEGQBZAYJMQAZ-UHFFFAOYSA-N
XLogP11.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Octachloronaphthalene
CID 16692
Pyrene, 1,3,6,8-tetrachloro-
CID 66473
Phenanthrene, decachloro-
CID 605342
Acenaphthylene, octachloro-
CID 634711
1,1':2',1''-Terphenyl, 2,2'',3,3',3'',4,4',4'',5,5',5'',6,6',6''-tetradecachloro-
CID 21421351
p-Tetradecachloroterphenyl
CID 612068
1,1':3',1''-Terphenyl, 2,2',2'',3,3'',4,4',4'',5,5',5'',6,6',6''-tetradecachloro-
CID 6451882
1,2,3,4,5,6,7,8,9,10,11,12-Dodecachlorotriphenylene
CID 4148922
Dodeca-chloro-perylene
CID 20405443
1,2,3,4,5,6,8-Heptachloro-7-(trifluoromethyl)naphthalene
CID 10410797
Perchloro-2-methylnaphthalene
CID 10345323
Perchloro-9,10-dihydrophenanthrene
CID 12857328

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decachloropyrene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decachloropyrene (CID 15894973) is 1,2,3,4,5,6,7,8,9,10-decachloropyrene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decachloropyrene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decachloropyrene is Clc1c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)c(Cl)c4c(Cl)c(Cl)c(c1Cl)c2c34.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decachloropyrene?
The InChIKey is PCEGQBZAYJMQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16Cl10/c17-7-3-1-2-5(9(7)19)13(23)16(26)14(24)6(2)10(20)8(18)4(1)12(22)15(25)11(3)21.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decachloropyrene?
1,2,3,4,5,6,7,8,9,10-decachloropyrene has a molecular weight of 546.71 g/mol, XLogP of 11.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decachloropyrene is sourced from PubChem (CID 15894973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).