1,2-di(icosyl)naphthalene

C50H88 — CID 90782201

IUPAC1,2-di(icosyl)naphthalene
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H88/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-45-46-48-42-39-40-44-50(48)49(47)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42,44-46H,3-38,41,43H2,1-2H3
InChIKeyJGHFYVZOLBGGAG-UHFFFAOYSA-N
MW689.25 g/mol
LogP18.01
Rot. Bonds38

About 1,2-di(icosyl)naphthalene

1,2-di(icosyl)naphthalene (PubChem CID 90782201) has the molecular formula C50H88 and a molecular weight of 689.25 g/mol. Its IUPAC name is 1,2-di(icosyl)naphthalene.

Molecular Properties

Compound Name1,2-di(icosyl)naphthalene
PubChem CID90782201
Molecular FormulaC50H88
Molecular Weight689.25 g/mol
Exact Mass688.69
IUPAC Name1,2-di(icosyl)naphthalene
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H88/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-45-46-48-42-39-40-44-50(48)49(47)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42,44-46H,3-38,41,43H2,1-2H3
InChIKeyJGHFYVZOLBGGAG-UHFFFAOYSA-N
XLogP18.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-didecylnaphthalene
CID 22410831
CID 66933436
CID 66933436
CID 162312155
CID 162312155
2-hexyl-1-propylnaphthalene
CID 173300538
2-pentyl-1-propylnaphthalene
CID 173391876
1,2-dibutylnaphthalene;naphthalene
CID 157292740
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
1-ethyl-2-pentylnaphthalene
CID 173391903
(2-pentylnaphthalen-1-yl)methanamine
CID 57296972
2-decyl-1-methylnaphthalene
CID 154261310
1,2,3-trioctylnaphthalene
CID 20513034
3,4,9,10-tetradodecylpicene
CID 58426518

Frequently Asked Questions

What is the IUPAC name of 1,2-di(icosyl)naphthalene?
The IUPAC name of 1,2-di(icosyl)naphthalene (CID 90782201) is 1,2-di(icosyl)naphthalene.
What is the SMILES notation for 1,2-di(icosyl)naphthalene?
The canonical SMILES for 1,2-di(icosyl)naphthalene is CCCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2-di(icosyl)naphthalene?
The InChIKey is JGHFYVZOLBGGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H88/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-45-46-48-42-39-40-44-50(48)49(47)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42,44-46H,3-38,41,43H2,1-2H3.
What are the key properties of 1,2-di(icosyl)naphthalene?
1,2-di(icosyl)naphthalene has a molecular weight of 689.25 g/mol, XLogP of 18.01, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(icosyl)naphthalene is sourced from PubChem (CID 90782201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).