3,4,9,10-tetradodecylpicene

C70H110 — CID 58426518

IUPAC3,4,9,10-tetradodecylpicene
SMILESCCCCCCCCCCCCc1ccc2c(ccc3c2ccc2c4ccc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c4ccc23)c1CCCCCCCCCCCC
InChIInChI=1S/C70H110/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-51-65-63(61(59)47-43-39-35-31-27-23-19-15-11-7-3)53-55-69-67(65)57-58-68-66-52-50-60(46-42-38-34-30-26-22-18-14-10-6-2)62(64(66)54-56-70(68)69)48-44-40-36-32-28-24-20-16-12-8-4/h49-58H,5-48H2,1-4H3
InChIKeyVWWXWVADQDNQHG-UHFFFAOYSA-N
MW951.65 g/mol
LogP24.15
Rot. Bonds44

About 3,4,9,10-tetradodecylpicene

3,4,9,10-tetradodecylpicene (PubChem CID 58426518) has the molecular formula C70H110 and a molecular weight of 951.65 g/mol. Its IUPAC name is 3,4,9,10-tetradodecylpicene.

Molecular Properties

Compound Name3,4,9,10-tetradodecylpicene
PubChem CID58426518
Molecular FormulaC70H110
Molecular Weight951.65 g/mol
Exact Mass950.86
IUPAC Name3,4,9,10-tetradodecylpicene
SMILESCCCCCCCCCCCCc1ccc2c(ccc3c2ccc2c4ccc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c4ccc23)c1CCCCCCCCCCCC
InChIInChI=1S/C70H110/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-51-65-63(61(59)47-43-39-35-31-27-23-19-15-11-7-3)53-55-69-67(65)57-58-68-66-52-50-60(46-42-38-34-30-26-22-18-14-10-6-2)62(64(66)54-56-70(68)69)48-44-40-36-32-28-24-20-16-12-8-4/h49-58H,5-48H2,1-4H3
InChIKeyVWWXWVADQDNQHG-UHFFFAOYSA-N
XLogP24.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.65
LogP ≤ 524.15
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_3', 'substructure': 'N/A'}

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Related Compounds

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1,2,3-tri(icosyl)benzene
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5,6-dihexylnaphthalen-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3,4,9,10-tetradodecylpicene?
The IUPAC name of 3,4,9,10-tetradodecylpicene (CID 58426518) is 3,4,9,10-tetradodecylpicene.
What is the SMILES notation for 3,4,9,10-tetradodecylpicene?
The canonical SMILES for 3,4,9,10-tetradodecylpicene is CCCCCCCCCCCCc1ccc2c(ccc3c2ccc2c4ccc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c4ccc23)c1CCCCCCCCCCCC.
What is the InChIKey of 3,4,9,10-tetradodecylpicene?
The InChIKey is VWWXWVADQDNQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H110/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-51-65-63(61(59)47-43-39-35-31-27-23-19-15-11-7-3)53-55-69-67(65)57-58-68-66-52-50-60(46-42-38-34-30-26-22-18-14-10-6-2)62(64(66)54-56-70(68)69)48-44-40-36-32-28-24-20-16-12-8-4/h49-58H,5-48H2,1-4H3.
What are the key properties of 3,4,9,10-tetradodecylpicene?
3,4,9,10-tetradodecylpicene has a molecular weight of 951.65 g/mol, XLogP of 24.15, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9,10-tetradodecylpicene is sourced from PubChem (CID 58426518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).