2,3-diheptylanthracene

C28H38 — CID 14089075

IUPAC2,3-diheptylanthracene
SMILESCCCCCCCc1cc2cc3ccccc3cc2cc1CCCCCCC
InChIInChI=1S/C28H38/c1-3-5-7-9-11-15-23-19-27-21-25-17-13-14-18-26(25)22-28(27)20-24(23)16-12-10-8-6-4-2/h13-14,17-22H,3-12,15-16H2,1-2H3
InChIKeySMUBCSJBMLNOFI-UHFFFAOYSA-N
MW374.61 g/mol
LogP9.02
Rot. Bonds12

About 2,3-diheptylanthracene

2,3-diheptylanthracene (PubChem CID 14089075) has the molecular formula C28H38 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2,3-diheptylanthracene.

Molecular Properties

Compound Name2,3-diheptylanthracene
PubChem CID14089075
Molecular FormulaC28H38
Molecular Weight374.61 g/mol
Exact Mass374.30
IUPAC Name2,3-diheptylanthracene
SMILESCCCCCCCc1cc2cc3ccccc3cc2cc1CCCCCCC
InChIInChI=1S/C28H38/c1-3-5-7-9-11-15-23-19-27-21-25-17-13-14-18-26(25)22-28(27)20-24(23)16-12-10-8-6-4-2/h13-14,17-22H,3-12,15-16H2,1-2H3
InChIKeySMUBCSJBMLNOFI-UHFFFAOYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 59.02
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

2,3-dioctadecylpentacene
CID 91251003
1-dodecylpentacene
CID 141370235
8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 46220875
2-octylanthracene
CID 23131226
3-decyl-N-methylnaphthalen-2-amine
CID 174703904
2,3,8,9-tetrabutyltetracene
CID 102053257
lithium;1-hexylanthracene;hydride
CID 174350658
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 2,3-diheptylanthracene?
The IUPAC name of 2,3-diheptylanthracene (CID 14089075) is 2,3-diheptylanthracene.
What is the SMILES notation for 2,3-diheptylanthracene?
The canonical SMILES for 2,3-diheptylanthracene is CCCCCCCc1cc2cc3ccccc3cc2cc1CCCCCCC.
What is the InChIKey of 2,3-diheptylanthracene?
The InChIKey is SMUBCSJBMLNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38/c1-3-5-7-9-11-15-23-19-27-21-25-17-13-14-18-26(25)22-28(27)20-24(23)16-12-10-8-6-4-2/h13-14,17-22H,3-12,15-16H2,1-2H3.
What are the key properties of 2,3-diheptylanthracene?
2,3-diheptylanthracene has a molecular weight of 374.61 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diheptylanthracene is sourced from PubChem (CID 14089075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).