1,2,3,4-tetrachloropentacene

C22H10Cl4 — CID 87495086

IUPAC1,2,3,4-tetrachloropentacene
SMILESClc1c(Cl)c(Cl)c2cc3cc4cc5ccccc5cc4cc3cc2c1Cl
InChIInChI=1S/C22H10Cl4/c23-19-17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18(17)20(24)22(26)21(19)25/h1-10H
InChIKeyMKSCUIMVDXDORK-UHFFFAOYSA-N
MW416.13 g/mol
LogP8.91
Rot. Bonds

About 1,2,3,4-tetrachloropentacene

1,2,3,4-tetrachloropentacene (PubChem CID 87495086) has the molecular formula C22H10Cl4 and a molecular weight of 416.13 g/mol. Its IUPAC name is 1,2,3,4-tetrachloropentacene.

Molecular Properties

Compound Name1,2,3,4-tetrachloropentacene
PubChem CID87495086
Molecular FormulaC22H10Cl4
Molecular Weight416.13 g/mol
Exact Mass413.95
IUPAC Name1,2,3,4-tetrachloropentacene
SMILESClc1c(Cl)c(Cl)c2cc3cc4cc5ccccc5cc4cc3cc2c1Cl
InChIInChI=1S/C22H10Cl4/c23-19-17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18(17)20(24)22(26)21(19)25/h1-10H
InChIKeyMKSCUIMVDXDORK-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 58.91
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloropentacene?
The IUPAC name of 1,2,3,4-tetrachloropentacene (CID 87495086) is 1,2,3,4-tetrachloropentacene.
What is the SMILES notation for 1,2,3,4-tetrachloropentacene?
The canonical SMILES for 1,2,3,4-tetrachloropentacene is Clc1c(Cl)c(Cl)c2cc3cc4cc5ccccc5cc4cc3cc2c1Cl.
What is the InChIKey of 1,2,3,4-tetrachloropentacene?
The InChIKey is MKSCUIMVDXDORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl4/c23-19-17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18(17)20(24)22(26)21(19)25/h1-10H.
What are the key properties of 1,2,3,4-tetrachloropentacene?
1,2,3,4-tetrachloropentacene has a molecular weight of 416.13 g/mol, XLogP of 8.91, 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-tetrachloropentacene is sourced from PubChem (CID 87495086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).