2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione

C46H62O2 — CID 23586481

IUPAC2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione
SMILESCCCCCCc1cc2c(cc1CCCCCC)C(=O)c1cc3c(cc1C2)C(=O)c1cc(CCCCCC)c(CCCCCC)cc1C3
InChIInChI=1S/C46H62O2/c1-5-9-13-17-21-33-25-37-27-39-31-44-40(32-43(39)45(47)41(37)29-35(33)23-19-15-11-7-3)28-38-26-34(22-18-14-10-6-2)36(24-20-16-12-8-4)30-42(38)46(44)48/h25-26,29-32H,5-24,27-28H2,1-4H3
InChIKeyOCRQLLIBSDIJPF-UHFFFAOYSA-N
MW647.00 g/mol
LogP12.45
Rot. Bonds20

About 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione

2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione (PubChem CID 23586481) has the molecular formula C46H62O2 and a molecular weight of 647.00 g/mol. Its IUPAC name is 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione.

Molecular Properties

Compound Name2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione
PubChem CID23586481
Molecular FormulaC46H62O2
Molecular Weight647.00 g/mol
Exact Mass646.47
IUPAC Name2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione
SMILESCCCCCCc1cc2c(cc1CCCCCC)C(=O)c1cc3c(cc1C2)C(=O)c1cc(CCCCCC)c(CCCCCC)cc1C3
InChIInChI=1S/C46H62O2/c1-5-9-13-17-21-33-25-37-27-39-31-44-40(32-43(39)45(47)41(37)29-35(33)23-19-15-11-7-3)28-38-26-34(22-18-14-10-6-2)36(24-20-16-12-8-4)30-42(38)46(44)48/h25-26,29-32H,5-24,27-28H2,1-4H3
InChIKeyOCRQLLIBSDIJPF-UHFFFAOYSA-N
XLogP12.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.00
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,9-dihexyl-12,14-dihydropentacene-5,7-dione
CID 23586534
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
1-hydroxy-2-pentyl-10H-anthracen-9-one
CID 175148432
4,5-didecylbenzene-1,2-diol
CID 15667809
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1,2-diheptylcyclopropene
CID 557048
3,4-dioctyl-9H-fluorene
CID 173498709
4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one
CID 20542347

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione?
The IUPAC name of 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione (CID 23586481) is 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione.
What is the SMILES notation for 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione?
The canonical SMILES for 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione is CCCCCCc1cc2c(cc1CCCCCC)C(=O)c1cc3c(cc1C2)C(=O)c1cc(CCCCCC)c(CCCCCC)cc1C3.
What is the InChIKey of 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione?
The InChIKey is OCRQLLIBSDIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O2/c1-5-9-13-17-21-33-25-37-27-39-31-44-40(32-43(39)45(47)41(37)29-35(33)23-19-15-11-7-3)28-38-26-34(22-18-14-10-6-2)36(24-20-16-12-8-4)30-42(38)46(44)48/h25-26,29-32H,5-24,27-28H2,1-4H3.
What are the key properties of 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione?
2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione has a molecular weight of 647.00 g/mol, XLogP of 12.45, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione is sourced from PubChem (CID 23586481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).