1-chlorohexacene

C26H15Cl — CID 87838951

IUPAC1-chlorohexacene
SMILESClc1cccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc12
InChIInChI=1S/C26H15Cl/c27-26-7-3-6-18-10-21-13-22-11-19-8-16-4-1-2-5-17(16)9-20(19)12-23(22)14-24(21)15-25(18)26/h1-15H
InChIKeyJCMYEZRBOFNZTI-UHFFFAOYSA-N
MW362.86 g/mol
LogP8.11
Rot. Bonds

About 1-chlorohexacene

1-chlorohexacene (PubChem CID 87838951) has the molecular formula C26H15Cl and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-chlorohexacene.

Molecular Properties

Compound Name1-chlorohexacene
PubChem CID87838951
Molecular FormulaC26H15Cl
Molecular Weight362.86 g/mol
Exact Mass362.09
IUPAC Name1-chlorohexacene
SMILESClc1cccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc12
InChIInChI=1S/C26H15Cl/c27-26-7-3-6-18-10-21-13-22-11-19-8-16-4-1-2-5-17(16)9-20(19)12-23(22)14-24(21)15-25(18)26/h1-15H
InChIKeyJCMYEZRBOFNZTI-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohexacene?
The IUPAC name of 1-chlorohexacene (CID 87838951) is 1-chlorohexacene.
What is the SMILES notation for 1-chlorohexacene?
The canonical SMILES for 1-chlorohexacene is Clc1cccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc12.
What is the InChIKey of 1-chlorohexacene?
The InChIKey is JCMYEZRBOFNZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl/c27-26-7-3-6-18-10-21-13-22-11-19-8-16-4-1-2-5-17(16)9-20(19)12-23(22)14-24(21)15-25(18)26/h1-15H.
What are the key properties of 1-chlorohexacene?
1-chlorohexacene has a molecular weight of 362.86 g/mol, XLogP of 8.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexacene is sourced from PubChem (CID 87838951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).