1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene

C59H46O — CID 143283041

IUPAC1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene
SMILESCCc1ccc(-c2cc(COc3cc(C)ccc3C)c3ccc4c(-c5ccc(C)c6ccccc56)cc(-c5ccc(C)c6ccccc56)c5ccc2c3c45)c2ccccc12
InChIInChI=1S/C59H46O/c1-6-39-23-26-50(47-18-12-9-15-43(39)47)54-32-40(34-60-57-31-35(2)19-20-38(57)5)44-27-28-52-55(48-24-21-36(3)41-13-7-10-16-45(41)48)33-56(53-30-29-51(54)58(44)59(52)53)49-25-22-37(4)42-14-8-11-17-46(42)49/h7-33H,6,34H2,1-5H3
InChIKeyQIEWFJLELSEVHG-UHFFFAOYSA-N
MW771.02 g/mol
LogP16.42
Rot. Bonds7

About 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene

1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene (PubChem CID 143283041) has the molecular formula C59H46O and a molecular weight of 771.02 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene.

Molecular Properties

Compound Name1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene
PubChem CID143283041
Molecular FormulaC59H46O
Molecular Weight771.02 g/mol
Exact Mass770.35
IUPAC Name1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene
SMILESCCc1ccc(-c2cc(COc3cc(C)ccc3C)c3ccc4c(-c5ccc(C)c6ccccc56)cc(-c5ccc(C)c6ccccc56)c5ccc2c3c45)c2ccccc12
InChIInChI=1S/C59H46O/c1-6-39-23-26-50(47-18-12-9-15-43(39)47)54-32-40(34-60-57-31-35(2)19-20-38(57)5)44-27-28-52-55(48-24-21-36(3)41-13-7-10-16-45(41)48)33-56(53-30-29-51(54)58(44)59(52)53)49-25-22-37(4)42-14-8-11-17-46(42)49/h7-33H,6,34H2,1-5H3
InChIKeyQIEWFJLELSEVHG-UHFFFAOYSA-N
XLogP16.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethylphenoxy)methyl]naphthalene
CID 78906369
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113514
1,4-dimethyl-2-[(2-methylphenoxy)methyl]benzene
CID 60627928
2,5-bis[3-ethyl-4-(4-methylnaphthalen-1-yl)phenyl]thiophene
CID 143851017
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
8-[(2,5-dimethylphenoxy)methyl]quinolin-5-amine
CID 43376447
2-[(4-methylnaphthalen-1-yl)methoxy]benzoic acid
CID 46203274
2-[[2-(dipropoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069161
2-chloro-1-[(2-ethylphenoxy)methyl]-4-methylbenzene
CID 106870271
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
CID 87257546
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-hydroxybutanoate
CID 10903568

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene?
The IUPAC name of 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene (CID 143283041) is 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene.
What is the SMILES notation for 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene?
The canonical SMILES for 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene is CCc1ccc(-c2cc(COc3cc(C)ccc3C)c3ccc4c(-c5ccc(C)c6ccccc56)cc(-c5ccc(C)c6ccccc56)c5ccc2c3c45)c2ccccc12.
What is the InChIKey of 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene?
The InChIKey is QIEWFJLELSEVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46O/c1-6-39-23-26-50(47-18-12-9-15-43(39)47)54-32-40(34-60-57-31-35(2)19-20-38(57)5)44-27-28-52-55(48-24-21-36(3)41-13-7-10-16-45(41)48)33-56(53-30-29-51(54)58(44)59(52)53)49-25-22-37(4)42-14-8-11-17-46(42)49/h7-33H,6,34H2,1-5H3.
What are the key properties of 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene?
1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene has a molecular weight of 771.02 g/mol, XLogP of 16.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenoxy)methyl]-3-(4-ethylnaphthalen-1-yl)-6,8-bis(4-methylnaphthalen-1-yl)pyrene is sourced from PubChem (CID 143283041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).