2,3-dihexadecoxytetracene-5,12-dione

C50H74O4 — CID 86042647

IUPAC2,3-dihexadecoxytetracene-5,12-dione
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)C(=O)c1cc3ccccc3cc1C2=O
InChIInChI=1S/C50H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-53-47-39-45-46(50(52)44-38-42-34-30-29-33-41(42)37-43(44)49(45)51)40-48(47)54-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,37-40H,3-28,31-32,35-36H2,1-2H3
InChIKeyYYCALHLOAKNBSE-UHFFFAOYSA-N
MW739.14 g/mol
LogP15.34
Rot. Bonds32

About 2,3-dihexadecoxytetracene-5,12-dione

2,3-dihexadecoxytetracene-5,12-dione (PubChem CID 86042647) has the molecular formula C50H74O4 and a molecular weight of 739.14 g/mol. Its IUPAC name is 2,3-dihexadecoxytetracene-5,12-dione.

Molecular Properties

Compound Name2,3-dihexadecoxytetracene-5,12-dione
PubChem CID86042647
Molecular FormulaC50H74O4
Molecular Weight739.14 g/mol
Exact Mass738.56
IUPAC Name2,3-dihexadecoxytetracene-5,12-dione
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)C(=O)c1cc3ccccc3cc1C2=O
InChIInChI=1S/C50H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-53-47-39-45-46(50(52)44-38-42-34-30-29-33-41(42)37-43(44)49(45)51)40-48(47)54-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,37-40H,3-28,31-32,35-36H2,1-2H3
InChIKeyYYCALHLOAKNBSE-UHFFFAOYSA-N
XLogP15.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.14
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-octadecoxytetracene-5,12-dione
CID 19812763
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
CID 141307534
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 177405300
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
1-nonoxyanthracene
CID 86193569
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecoxytetracene-5,12-dione?
The IUPAC name of 2,3-dihexadecoxytetracene-5,12-dione (CID 86042647) is 2,3-dihexadecoxytetracene-5,12-dione.
What is the SMILES notation for 2,3-dihexadecoxytetracene-5,12-dione?
The canonical SMILES for 2,3-dihexadecoxytetracene-5,12-dione is CCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)C(=O)c1cc3ccccc3cc1C2=O.
What is the InChIKey of 2,3-dihexadecoxytetracene-5,12-dione?
The InChIKey is YYCALHLOAKNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-53-47-39-45-46(50(52)44-38-42-34-30-29-33-41(42)37-43(44)49(45)51)40-48(47)54-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,37-40H,3-28,31-32,35-36H2,1-2H3.
What are the key properties of 2,3-dihexadecoxytetracene-5,12-dione?
2,3-dihexadecoxytetracene-5,12-dione has a molecular weight of 739.14 g/mol, XLogP of 15.34, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecoxytetracene-5,12-dione is sourced from PubChem (CID 86042647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).