1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene

C37H48 — CID 157140020

IUPAC1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
SMILESCCCCCCCc1ccc(CCCc2ccc(CCCCCCC)c3ccccc23)c2ccccc12
InChIInChI=1S/C37H48/c1-3-5-7-9-11-18-30-26-28-32(36-24-15-13-22-34(30)36)20-17-21-33-29-27-31(19-12-10-8-6-4-2)35-23-14-16-25-37(33)35/h13-16,22-29H,3-12,17-21H2,1-2H3
InChIKeyMSQFFPJDUAVEPF-UHFFFAOYSA-N
MW492.79 g/mol
LogP11.19
Rot. Bonds16

About 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene

1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene (PubChem CID 157140020) has the molecular formula C37H48 and a molecular weight of 492.79 g/mol. Its IUPAC name is 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene.

Molecular Properties

Compound Name1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
PubChem CID157140020
Molecular FormulaC37H48
Molecular Weight492.79 g/mol
Exact Mass492.38
IUPAC Name1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
SMILESCCCCCCCc1ccc(CCCc2ccc(CCCCCCC)c3ccccc23)c2ccccc12
InChIInChI=1S/C37H48/c1-3-5-7-9-11-18-30-26-28-32(36-24-15-13-22-34(30)36)20-17-21-33-29-27-31(19-12-10-8-6-4-2)35-23-14-16-25-37(33)35/h13-16,22-29H,3-12,17-21H2,1-2H3
InChIKeyMSQFFPJDUAVEPF-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 511.19
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-hexyl-4-propylnaphthalene
CID 173269452
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
1-tetradecylnaphthalene
CID 14402128
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
1-(4-hexylnaphthalen-1-yl)ethanone
CID 125472643
potassium;hydride;1-octylnaphthalene
CID 173443599
1,2-dihexylbenzene;hydrate
CID 172833093

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene?
The IUPAC name of 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene (CID 157140020) is 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene.
What is the SMILES notation for 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene?
The canonical SMILES for 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene is CCCCCCCc1ccc(CCCc2ccc(CCCCCCC)c3ccccc23)c2ccccc12.
What is the InChIKey of 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene?
The InChIKey is MSQFFPJDUAVEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48/c1-3-5-7-9-11-18-30-26-28-32(36-24-15-13-22-34(30)36)20-17-21-33-29-27-31(19-12-10-8-6-4-2)35-23-14-16-25-37(33)35/h13-16,22-29H,3-12,17-21H2,1-2H3.
What are the key properties of 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene?
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene has a molecular weight of 492.79 g/mol, XLogP of 11.19, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene is sourced from PubChem (CID 157140020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).