1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene

C56H42O4 — CID 171600428

IUPAC1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)cc(-c3ccc4ccc5c(-c6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)ccc6ccc3c4c65)c2)cc1
InChIInChI=1S/C56H42O4/c1-57-47-17-5-35(6-18-47)41-29-42(36-7-19-48(58-2)20-8-36)32-45(31-41)51-25-13-39-16-28-54-52(26-14-40-15-27-53(51)55(39)56(40)54)46-33-43(37-9-21-49(59-3)22-10-37)30-44(34-46)38-11-23-50(60-4)24-12-38/h5-34H,1-4H3
InChIKeyIKBXLFNTOBHLPK-UHFFFAOYSA-N
MW778.95 g/mol
LogP14.62
Rot. Bonds10

About 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene

1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene (PubChem CID 171600428) has the molecular formula C56H42O4 and a molecular weight of 778.95 g/mol. Its IUPAC name is 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene.

Molecular Properties

Compound Name1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene
PubChem CID171600428
Molecular FormulaC56H42O4
Molecular Weight778.95 g/mol
Exact Mass778.31
IUPAC Name1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)cc(-c3ccc4ccc5c(-c6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)ccc6ccc3c4c65)c2)cc1
InChIInChI=1S/C56H42O4/c1-57-47-17-5-35(6-18-47)41-29-42(36-7-19-48(58-2)20-8-36)32-45(31-41)51-25-13-39-16-28-54-52(26-14-40-15-27-53(51)55(39)56(40)54)46-33-43(37-9-21-49(59-3)22-10-37)30-44(34-46)38-11-23-50(60-4)24-12-38/h5-34H,1-4H3
InChIKeyIKBXLFNTOBHLPK-UHFFFAOYSA-N
XLogP14.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
2-[3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)phenyl]-5-methoxyphenol
CID 20730822
1-methoxy-2-(4-methoxyphenyl)pyrene
CID 174574739
1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
CID 86253770
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene
CID 89207555
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
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 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene?
The IUPAC name of 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene (CID 171600428) is 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene.
What is the SMILES notation for 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene?
The canonical SMILES for 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene is COc1ccc(-c2cc(-c3ccc(OC)cc3)cc(-c3ccc4ccc5c(-c6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)ccc6ccc3c4c65)c2)cc1.
What is the InChIKey of 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene?
The InChIKey is IKBXLFNTOBHLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42O4/c1-57-47-17-5-35(6-18-47)41-29-42(36-7-19-48(58-2)20-8-36)32-45(31-41)51-25-13-39-16-28-54-52(26-14-40-15-27-53(51)55(39)56(40)54)46-33-43(37-9-21-49(59-3)22-10-37)30-44(34-46)38-11-23-50(60-4)24-12-38/h5-34H,1-4H3.
What are the key properties of 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene?
1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene has a molecular weight of 778.95 g/mol, XLogP of 14.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene is sourced from PubChem (CID 171600428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).