1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene

C31H26O2 — CID 89207555

IUPAC1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene
SMILESCOc1ccc(-c2ccc3ccc4c(-c5ccc(OC)cc5)cc(C)c5c4c3c2CC5)cc1
InChIInChI=1S/C31H26O2/c1-19-18-29(21-6-12-24(33-3)13-7-21)28-15-9-22-8-14-26(20-4-10-23(32-2)11-5-20)27-17-16-25(19)31(28)30(22)27/h4-15,18H,16-17H2,1-3H3
InChIKeyYAXYYIIYYRYCMK-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.75
Rot. Bonds4

About 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene

1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene (PubChem CID 89207555) has the molecular formula C31H26O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene.

Molecular Properties

Compound Name1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene
PubChem CID89207555
Molecular FormulaC31H26O2
Molecular Weight430.55 g/mol
Exact Mass430.19
IUPAC Name1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene
SMILESCOc1ccc(-c2ccc3ccc4c(-c5ccc(OC)cc5)cc(C)c5c4c3c2CC5)cc1
InChIInChI=1S/C31H26O2/c1-19-18-29(21-6-12-24(33-3)13-7-21)28-15-9-22-8-14-26(20-4-10-23(32-2)11-5-20)27-17-16-25(19)31(28)30(22)27/h4-15,18H,16-17H2,1-3H3
InChIKeyYAXYYIIYYRYCMK-UHFFFAOYSA-N
XLogP7.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene?
The IUPAC name of 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene (CID 89207555) is 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene.
What is the SMILES notation for 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene?
The canonical SMILES for 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene is COc1ccc(-c2ccc3ccc4c(-c5ccc(OC)cc5)cc(C)c5c4c3c2CC5)cc1.
What is the InChIKey of 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene?
The InChIKey is YAXYYIIYYRYCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O2/c1-19-18-29(21-6-12-24(33-3)13-7-21)28-15-9-22-8-14-26(20-4-10-23(32-2)11-5-20)27-17-16-25(19)31(28)30(22)27/h4-15,18H,16-17H2,1-3H3.
What are the key properties of 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene?
1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene has a molecular weight of 430.55 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-methoxyphenyl)-3-methyl-4,5-dihydropyrene is sourced from PubChem (CID 89207555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).