1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine

C64H40N2OS — CID 159972143

About 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine

1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine (PubChem CID 159972143) has the molecular formula C64H40N2OS and a molecular weight of 885.10 g/mol. Its IUPAC name is 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine
• PubChem CID: 159972143
• Molecular Formula: C64H40N2OS
• Molecular Weight: 885.10 g/mol
• Exact Mass: 884.29
• IUPAC Name: 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine
• SMILES: c1ccc(-c2cccc3c2oc2c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7sc7c(-c9ccccc9)cccc78)ccc7ccc4c5c76)cccc23)cc1
• InChI: InChI=1S/C64H40N2OS/c1-5-17-41(18-6-1)47-25-13-27-49-50-28-15-31-57(62(50)67-61(47)49)65(45-21-9-3-10-22-45)55-39-35-43-34-38-54-56(40-36-44-33-37-53(55)59(43)60(44)54)66(46-23-11-4-12-24-46)58-32-16-30-52-51-29-14-26-48(63(51)68-64(52)58)42-19-7-2-8-20-42/h1-40H
• InChIKey: OERKQHCDGDIFAO-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.10
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine (CID 159972143) is 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine is c1ccc(-c2cccc3c2oc2c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7sc7c(-c9ccccc9)cccc78)ccc7ccc4c5c76)cccc23)cc1.

What is the InChIKey of 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?

The InChIKey is OERKQHCDGDIFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2OS/c1-5-17-41(18-6-1)47-25-13-27-49-50-28-15-31-57(62(50)67-61(47)49)65(45-21-9-3-10-22-45)55-39-35-43-34-38-54-56(40-36-44-33-37-53(55)59(43)60(44)54)66(46-23-11-4-12-24-46)58-32-16-30-52-51-29-14-26-48(63(51)68-64(52)58)42-19-7-2-8-20-42/h1-40H.

What are the key properties of 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?

1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine has a molecular weight of 885.10 g/mol, XLogP of 19.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 159972143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).