1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene

C65H40O — CID 59391261

IUPAC1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
SMILESCOc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)c5ccc2c3c54)cc1
InChIInChI=1S/C65H40O/c1-66-43-28-26-39(27-29-43)57-37-61(58-34-40-14-2-5-17-44(40)47-20-8-11-23-50(47)58)54-32-33-56-63(60-36-42-16-4-7-19-46(42)49-22-10-13-25-52(49)60)38-62(55-31-30-53(57)64(54)65(55)56)59-35-41-15-3-6-18-45(41)48-21-9-12-24-51(48)59/h2-38H,1H3
InChIKeyJWYCIYJYGISIRN-UHFFFAOYSA-N
MW837.03 g/mol
LogP18.18
Rot. Bonds5

About 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene

1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene (PubChem CID 59391261) has the molecular formula C65H40O and a molecular weight of 837.03 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
PubChem CID59391261
Molecular FormulaC65H40O
Molecular Weight837.03 g/mol
Exact Mass836.31
IUPAC Name1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
SMILESCOc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)c5ccc2c3c54)cc1
InChIInChI=1S/C65H40O/c1-66-43-28-26-39(27-29-43)57-37-61(58-34-40-14-2-5-17-44(40)47-20-8-11-23-50(47)58)54-32-33-56-63(60-36-42-16-4-7-19-46(42)49-22-10-13-25-52(49)60)38-62(55-31-30-53(57)64(54)65(55)56)59-35-41-15-3-6-18-45(41)48-21-9-12-24-51(48)59/h2-38H,1H3
InChIKeyJWYCIYJYGISIRN-UHFFFAOYSA-N
XLogP18.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 518.18
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-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
4-deuterio-10-(4-methoxyphenyl)phenanthrene
CID 135034400
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009
2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
CID 59390327
9-(4-methoxyphenyl)-3,5-dimethylphenanthrene
CID 132819280
CID 59629155
CID 59629155
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725
N-(4-methoxyphenyl)-N-(4-methylphenyl)-9-phenylphenanthren-2-amine
CID 20685687
1-naphthalen-1-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-naphthalen-2-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 160835629
1-methoxy-2-(4-methoxyphenyl)pyrene
CID 174574739

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene?
The IUPAC name of 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene (CID 59391261) is 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene.
What is the SMILES notation for 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene?
The canonical SMILES for 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene is COc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)c5ccc2c3c54)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene?
The InChIKey is JWYCIYJYGISIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40O/c1-66-43-28-26-39(27-29-43)57-37-61(58-34-40-14-2-5-17-44(40)47-20-8-11-23-50(47)58)54-32-33-56-63(60-36-42-16-4-7-19-46(42)49-22-10-13-25-52(49)60)38-62(55-31-30-53(57)64(54)65(55)56)59-35-41-15-3-6-18-45(41)48-21-9-12-24-51(48)59/h2-38H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene?
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene has a molecular weight of 837.03 g/mol, XLogP of 18.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene is sourced from PubChem (CID 59391261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).