5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine

C76H60N2O3 — CID 90262741

About 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine

5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine (PubChem CID 90262741) has the molecular formula C76H60N2O3 and a molecular weight of 1049.33 g/mol. Its IUPAC name is 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine.

Molecular Properties

• Compound Name: 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
• PubChem CID: 90262741
• Molecular Formula: C76H60N2O3
• Molecular Weight: 1049.33 g/mol
• Exact Mass: 1048.46
• IUPAC Name: 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(c3)oc3cc(N(c5cccc(-c6ccccc6)c5)c5cccc6c5oc5c(C7CCCCC7)cccc56)c5ccccc5c34)c3cccc4c3oc3c(C5CCCCC5)cccc34)cc2)cc1
• InChI: InChI=1S/C76H60N2O3/c1-5-20-49(21-6-1)51-40-42-55(43-41-51)77(67-38-18-36-64-62-34-16-32-58(73(62)80-75(64)67)52-24-9-3-10-25-52)57-44-45-66-70(47-57)79-71-48-69(60-30-13-14-31-61(60)72(66)71)78(56-29-15-28-54(46-56)50-22-7-2-8-23-50)68-39-19-37-65-63-35-17-33-59(74(63)81-76(65)68)53-26-11-4-12-27-53/h1-2,5-8,13-23,28-48,52-53H,3-4,9-12,24-27H2
• InChIKey: STSMBLQAXNPYQS-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.33
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?

The IUPAC name of 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine (CID 90262741) is 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine.

What is the SMILES notation for 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?

The canonical SMILES for 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine is c1ccc(-c2ccc(N(c3ccc4c(c3)oc3cc(N(c5cccc(-c6ccccc6)c5)c5cccc6c5oc5c(C7CCCCC7)cccc56)c5ccccc5c34)c3cccc4c3oc3c(C5CCCCC5)cccc34)cc2)cc1.

What is the InChIKey of 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?

The InChIKey is STSMBLQAXNPYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H60N2O3/c1-5-20-49(21-6-1)51-40-42-55(43-41-51)77(67-38-18-36-64-62-34-16-32-58(73(62)80-75(64)67)52-24-9-3-10-25-52)57-44-45-66-70(47-57)79-71-48-69(60-30-13-14-31-61(60)72(66)71)78(56-29-15-28-54(46-56)50-22-7-2-8-23-50)68-39-19-37-65-63-35-17-33-59(74(63)81-76(65)68)53-26-11-4-12-27-53/h1-2,5-8,13-23,28-48,52-53H,3-4,9-12,24-27H2.

What are the key properties of 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?

5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine has a molecular weight of 1049.33 g/mol, XLogP of 22.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 90262741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).