2,3,6,7,9,10-hexaheptylanthracene

C56H94 — CID 14089080

IUPAC2,3,6,7,9,10-hexaheptylanthracene
SMILESCCCCCCCc1cc2c(CCCCCCC)c3cc(CCCCCCC)c(CCCCCCC)cc3c(CCCCCCC)c2cc1CCCCCCC
InChIInChI=1S/C56H94/c1-7-13-19-25-31-37-47-43-53-51(41-35-29-23-17-11-5)55-45-49(39-33-27-21-15-9-3)50(40-34-28-22-16-10-4)46-56(55)52(42-36-30-24-18-12-6)54(53)44-48(47)38-32-26-20-14-8-2/h43-46H,7-42H2,1-6H3
InChIKeyVXOJMFRDBCDDQK-UHFFFAOYSA-N
MW767.37 g/mol
LogP19.07
Rot. Bonds36

About 2,3,6,7,9,10-hexaheptylanthracene

2,3,6,7,9,10-hexaheptylanthracene (PubChem CID 14089080) has the molecular formula C56H94 and a molecular weight of 767.37 g/mol. Its IUPAC name is 2,3,6,7,9,10-hexaheptylanthracene.

Molecular Properties

Compound Name2,3,6,7,9,10-hexaheptylanthracene
PubChem CID14089080
Molecular FormulaC56H94
Molecular Weight767.37 g/mol
Exact Mass766.74
IUPAC Name2,3,6,7,9,10-hexaheptylanthracene
SMILESCCCCCCCc1cc2c(CCCCCCC)c3cc(CCCCCCC)c(CCCCCCC)cc3c(CCCCCCC)c2cc1CCCCCCC
InChIInChI=1S/C56H94/c1-7-13-19-25-31-37-47-43-53-51(41-35-29-23-17-11-5)55-45-49(39-33-27-21-15-9-3)50(40-34-28-22-16-10-4)46-56(55)52(42-36-30-24-18-12-6)54(53)44-48(47)38-32-26-20-14-8-2/h43-46H,7-42H2,1-6H3
InChIKeyVXOJMFRDBCDDQK-UHFFFAOYSA-N
XLogP19.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.37
LogP ≤ 519.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,9,10-hexaheptylanthracene?
The IUPAC name of 2,3,6,7,9,10-hexaheptylanthracene (CID 14089080) is 2,3,6,7,9,10-hexaheptylanthracene.
What is the SMILES notation for 2,3,6,7,9,10-hexaheptylanthracene?
The canonical SMILES for 2,3,6,7,9,10-hexaheptylanthracene is CCCCCCCc1cc2c(CCCCCCC)c3cc(CCCCCCC)c(CCCCCCC)cc3c(CCCCCCC)c2cc1CCCCCCC.
What is the InChIKey of 2,3,6,7,9,10-hexaheptylanthracene?
The InChIKey is VXOJMFRDBCDDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H94/c1-7-13-19-25-31-37-47-43-53-51(41-35-29-23-17-11-5)55-45-49(39-33-27-21-15-9-3)50(40-34-28-22-16-10-4)46-56(55)52(42-36-30-24-18-12-6)54(53)44-48(47)38-32-26-20-14-8-2/h43-46H,7-42H2,1-6H3.
What are the key properties of 2,3,6,7,9,10-hexaheptylanthracene?
2,3,6,7,9,10-hexaheptylanthracene has a molecular weight of 767.37 g/mol, XLogP of 19.07, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,9,10-hexaheptylanthracene is sourced from PubChem (CID 14089080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).