3-methyl-1,6-dinaphthalen-1-ylpyrene

C37H24 — CID 142716789

IUPAC3-methyl-1,6-dinaphthalen-1-ylpyrene
SMILESCc1cc(-c2cccc3ccccc23)c2ccc3ccc(-c4cccc5ccccc45)c4ccc1c2c34
InChIInChI=1S/C37H24/c1-23-22-35(31-15-7-11-25-9-3-5-13-29(25)31)34-19-17-26-16-18-32(33-21-20-27(23)37(34)36(26)33)30-14-6-10-24-8-2-4-12-28(24)30/h2-22H,1H3
InChIKeySEWZWTJDBLFCAM-UHFFFAOYSA-N
MW468.60 g/mol
LogP10.53
Rot. Bonds2

About 3-methyl-1,6-dinaphthalen-1-ylpyrene

3-methyl-1,6-dinaphthalen-1-ylpyrene (PubChem CID 142716789) has the molecular formula C37H24 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-methyl-1,6-dinaphthalen-1-ylpyrene.

Molecular Properties

Compound Name3-methyl-1,6-dinaphthalen-1-ylpyrene
PubChem CID142716789
Molecular FormulaC37H24
Molecular Weight468.60 g/mol
Exact Mass468.19
IUPAC Name3-methyl-1,6-dinaphthalen-1-ylpyrene
SMILESCc1cc(-c2cccc3ccccc23)c2ccc3ccc(-c4cccc5ccccc45)c4ccc1c2c34
InChIInChI=1S/C37H24/c1-23-22-35(31-15-7-11-25-9-3-5-13-29(25)31)34-19-17-26-16-18-32(33-21-20-27(23)37(34)36(26)33)30-14-6-10-24-8-2-4-12-28(24)30/h2-22H,1H3
InChIKeySEWZWTJDBLFCAM-UHFFFAOYSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
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1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
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1,8-di(pyren-1-yl)pyrene
CID 58915622
1,6-dinaphthalen-2-yl-3,8-diphenylpyrene;1-naphthalen-1-yl-6-naphthalen-2-yl-8-phenyl-3-(2-phenylphenyl)pyrene;1-naphthalen-1-yl-8-(4-naphthalen-1-ylphenyl)pyrene
CID 158032644

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,6-dinaphthalen-1-ylpyrene?
The IUPAC name of 3-methyl-1,6-dinaphthalen-1-ylpyrene (CID 142716789) is 3-methyl-1,6-dinaphthalen-1-ylpyrene.
What is the SMILES notation for 3-methyl-1,6-dinaphthalen-1-ylpyrene?
The canonical SMILES for 3-methyl-1,6-dinaphthalen-1-ylpyrene is Cc1cc(-c2cccc3ccccc23)c2ccc3ccc(-c4cccc5ccccc45)c4ccc1c2c34.
What is the InChIKey of 3-methyl-1,6-dinaphthalen-1-ylpyrene?
The InChIKey is SEWZWTJDBLFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24/c1-23-22-35(31-15-7-11-25-9-3-5-13-29(25)31)34-19-17-26-16-18-32(33-21-20-27(23)37(34)36(26)33)30-14-6-10-24-8-2-4-12-28(24)30/h2-22H,1H3.
What are the key properties of 3-methyl-1,6-dinaphthalen-1-ylpyrene?
3-methyl-1,6-dinaphthalen-1-ylpyrene has a molecular weight of 468.60 g/mol, XLogP of 10.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,6-dinaphthalen-1-ylpyrene is sourced from PubChem (CID 142716789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).