2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene

C168H98N4O4S4 — CID 159015181

About 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene

2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene (PubChem CID 159015181) has the molecular formula C168H98N4O4S4 and a molecular weight of 2364.92 g/mol. Its IUPAC name is 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene
• PubChem CID: 159015181
• Molecular Formula: C168H98N4O4S4
• Molecular Weight: 2364.92 g/mol
• Exact Mass: 2362.65
• IUPAC Name: 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene
• SMILES: Cc1cccc(-c2cc(-c3cccc(C)n3)c3ccc4c(-c5cccc(C)n5)cc(-c5cccc(C)n5)c5ccc2c3c54)n1.c1ccc2c(c1)oc1c(-c3cc(-c4cccc5c4oc4ccccc45)c4ccc5c(-c6cccc7c6oc6ccccc67)cc(-c6cccc7c6oc6ccccc67)c6ccc3c4c65)cccc12.c1ccc2c(c1)sc1c(-c3cc(-c4cccc5c4sc4ccccc45)c4ccc5c(-c6cccc7c6sc6ccccc67)cc(-c6cccc7c6sc6ccccc67)c6ccc3c4c65)cccc12
• InChI: InChI=1S/C64H34O4.C64H34S4.C40H30N4/c2*1-5-25-55-35(13-1)43-17-9-21-47(61(43)65-55)51-33-52(48-22-10-18-44-36-14-2-6-26-56(36)66-62(44)48)40-31-32-42-54(50-24-12-20-46-38-16-4-8-28-58(38)68-64(46)50)34-53(41-30-29-39(51)59(40)60(41)42)49-23-11-19-45-37-15-3-7-27-57(37)67-63(45)49;1-23-9-5-13-35(41-23)31-21-32(36-14-6-10-24(2)42-36)28-19-20-30-34(38-16-8-12-26(4)44-38)22-33(37-15-7-11-25(3)43-37)29-18-17-27(31)39(28)40(29)30/h2*1-34H;5-22H,1-4H3
• InChIKey: JSZNIWZAGGXDIY-UHFFFAOYSA-N
• XLogP: 49.64
• TPSA: 104.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.92
LogP ≤ 5	49.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene?

The IUPAC name of 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene (CID 159015181) is 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene.

What is the SMILES notation for 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene?

The canonical SMILES for 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene is Cc1cccc(-c2cc(-c3cccc(C)n3)c3ccc4c(-c5cccc(C)n5)cc(-c5cccc(C)n5)c5ccc2c3c54)n1.c1ccc2c(c1)oc1c(-c3cc(-c4cccc5c4oc4ccccc45)c4ccc5c(-c6cccc7c6oc6ccccc67)cc(-c6cccc7c6oc6ccccc67)c6ccc3c4c65)cccc12.c1ccc2c(c1)sc1c(-c3cc(-c4cccc5c4sc4ccccc45)c4ccc5c(-c6cccc7c6sc6ccccc67)cc(-c6cccc7c6sc6ccccc67)c6ccc3c4c65)cccc12.

What is the InChIKey of 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene?

The InChIKey is JSZNIWZAGGXDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34O4.C64H34S4.C40H30N4/c2*1-5-25-55-35(13-1)43-17-9-21-47(61(43)65-55)51-33-52(48-22-10-18-44-36-14-2-6-26-56(36)66-62(44)48)40-31-32-42-54(50-24-12-20-46-38-16-4-8-28-58(38)68-64(46)50)34-53(41-30-29-39(51)59(40)60(41)42)49-23-11-19-45-37-15-3-7-27-57(37)67-63(45)49;1-23-9-5-13-35(41-23)31-21-32(36-14-6-10-24(2)42-36)28-19-20-30-34(38-16-8-12-26(4)44-38)22-33(37-15-7-11-25(3)43-37)29-18-17-27(31)39(28)40(29)30/h2*1-34H;5-22H,1-4H3.

What are the key properties of 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene?

2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene has a molecular weight of 2364.92 g/mol, XLogP of 49.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[3,6,8-tris(6-methyl-2-pyridinyl)pyren-1-yl]pyridine;4-[3,6,8-tri(dibenzofuran-4-yl)pyren-1-yl]dibenzofuran;4-[3,6,8-tri(dibenzothiophen-4-yl)pyren-1-yl]dibenzothiophene is sourced from PubChem (CID 159015181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).