1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene

C71H46O — CID 59391072

IUPAC1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
SMILESCOc1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(-c5ccc(-c6cccc7ccccc67)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C71H46O/c1-72-55-37-35-54(36-38-55)69-44-68(53-33-27-50(28-34-53)61-22-10-16-47-13-4-7-19-58(47)61)64-40-39-62-66(51-29-23-48(24-30-51)59-20-8-14-45-11-2-5-17-56(45)59)43-67(63-41-42-65(69)71(64)70(62)63)52-31-25-49(26-32-52)60-21-9-15-46-12-3-6-18-57(46)60/h2-44H,1H3
InChIKeyGKZKICIGIGWKOP-UHFFFAOYSA-N
MW915.15 g/mol
LogP19.72
Rot. Bonds8

About 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene

1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene (PubChem CID 59391072) has the molecular formula C71H46O and a molecular weight of 915.15 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
PubChem CID59391072
Molecular FormulaC71H46O
Molecular Weight915.15 g/mol
Exact Mass914.35
IUPAC Name1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
SMILESCOc1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(-c5ccc(-c6cccc7ccccc67)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C71H46O/c1-72-55-37-35-54(36-38-55)69-44-68(53-33-27-50(28-34-53)61-22-10-16-47-13-4-7-19-58(47)61)64-40-39-62-66(51-29-23-48(24-30-51)59-20-8-14-45-11-2-5-17-56(45)59)43-67(63-41-42-65(69)71(64)70(62)63)52-31-25-49(26-32-52)60-21-9-15-46-12-3-6-18-57(46)60/h2-44H,1H3
InChIKeyGKZKICIGIGWKOP-UHFFFAOYSA-N
XLogP19.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.15
LogP ≤ 519.72
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

1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
5-(4-methoxyphenyl)naphthalen-2-ol
CID 142144023
2-(4-methoxyphenyl)-1-naphthalen-1-ylnaphthalene
CID 10737250
1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(2-phenylphenyl)pyrene;1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(3-phenylphenyl)pyrene;1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(4-phenylphenyl)pyrene
CID 159896209
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
CID 59390327
9,10-bis(4-methoxyphenyl)-2-naphthalen-1-yl-6-naphthalen-2-ylanthracene
CID 59002245
9,24,36-tris(4-methoxyphenyl)tridecacyclo[20.18.2.22,5.16,10.126,30.03,18.04,15.019,41.023,37.025,35.038,42.014,44.034,43]hexatetraconta-1(40),2(46),3(18),4(15),5(45),6,8,10,12,14(44),16,19(41),20,22(42),23,25(35),26,28,30(43),31,33,36,38-tricosaene
CID 147141731

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene?
The IUPAC name of 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene (CID 59391072) is 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene.
What is the SMILES notation for 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene?
The canonical SMILES for 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene is COc1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(-c5ccc(-c6cccc7ccccc67)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene?
The InChIKey is GKZKICIGIGWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46O/c1-72-55-37-35-54(36-38-55)69-44-68(53-33-27-50(28-34-53)61-22-10-16-47-13-4-7-19-58(47)61)64-40-39-62-66(51-29-23-48(24-30-51)59-20-8-14-45-11-2-5-17-56(45)59)43-67(63-41-42-65(69)71(64)70(62)63)52-31-25-49(26-32-52)60-21-9-15-46-12-3-6-18-57(46)60/h2-44H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene?
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene has a molecular weight of 915.15 g/mol, XLogP of 19.72, 8 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-tris(4-naphthalen-1-ylphenyl)pyrene is sourced from PubChem (CID 59391072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).