1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene

C18Cl12 — CID 4148922

IUPAC1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1c1c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C18Cl12/c19-7-1-2(8(20)14(26)13(7)25)4-6(12(24)18(30)17(29)11(4)23)5-3(1)9(21)15(27)16(28)10(5)22
InChIKeyFKENMBQCLFMKES-UHFFFAOYSA-N
MW641.63 g/mol
LogP12.99
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene

1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene (PubChem CID 4148922) has the molecular formula C18Cl12 and a molecular weight of 641.63 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene
PubChem CID4148922
Molecular FormulaC18Cl12
Molecular Weight641.63 g/mol
Exact Mass635.63
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1c1c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C18Cl12/c19-7-1-2(8(20)14(26)13(7)25)4-6(12(24)18(30)17(29)11(4)23)5-3(1)9(21)15(27)16(28)10(5)22
InChIKeyFKENMBQCLFMKES-UHFFFAOYSA-N
XLogP12.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene (CID 4148922) is 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene is Clc1c(Cl)c(Cl)c2c(c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1c1c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene?
The InChIKey is FKENMBQCLFMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18Cl12/c19-7-1-2(8(20)14(26)13(7)25)4-6(12(24)18(30)17(29)11(4)23)5-3(1)9(21)15(27)16(28)10(5)22.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene?
1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene has a molecular weight of 641.63 g/mol, XLogP of 12.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10,11,12-dodecachlorotriphenylene is sourced from PubChem (CID 4148922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).