3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine

C64H42N2O3 — CID 168855644

About 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine

3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine (PubChem CID 168855644) has the molecular formula C64H42N2O3 and a molecular weight of 887.05 g/mol. Its IUPAC name is 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine.

Molecular Properties

• Compound Name: 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine
• PubChem CID: 168855644
• Molecular Formula: C64H42N2O3
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.32
• IUPAC Name: 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine
• SMILES: C1=CC(c2cccc3c2oc2ccccc23)CC=C1N(c1ccccc1)c1cccc2c1-c1cccc3ccc(N(c4ccccc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)c(c13)O2
• InChI: InChI=1S/C64H42N2O3/c1-3-16-44(17-4-1)65(46-36-31-41(32-37-46)48-22-12-24-52-50-20-7-9-28-57(50)67-62(48)52)55-27-14-30-59-61(55)54-26-11-15-43-35-40-56(64(69-59)60(43)54)66(45-18-5-2-6-19-45)47-38-33-42(34-39-47)49-23-13-25-53-51-21-8-10-29-58(51)68-63(49)53/h1-31,33-41H,32H2
• InChIKey: LLNZZROOSPSXTK-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 41.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine?

The IUPAC name of 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine (CID 168855644) is 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine.

What is the SMILES notation for 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine?

The canonical SMILES for 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine is C1=CC(c2cccc3c2oc2ccccc23)CC=C1N(c1ccccc1)c1cccc2c1-c1cccc3ccc(N(c4ccccc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)c(c13)O2.

What is the InChIKey of 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine?

The InChIKey is LLNZZROOSPSXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O3/c1-3-16-44(17-4-1)65(46-36-31-41(32-37-46)48-22-12-24-52-50-20-7-9-28-57(50)67-62(48)52)55-27-14-30-59-61(55)54-26-11-15-43-35-40-56(64(69-59)60(43)54)66(45-18-5-2-6-19-45)47-38-33-42(34-39-47)49-23-13-25-53-51-21-8-10-29-58(51)68-63(49)53/h1-31,33-41H,32H2.

What are the key properties of 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine?

3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine has a molecular weight of 887.05 g/mol, XLogP of 18.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-10-N-(4-dibenzofuran-4-ylphenyl)-3-N,10-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine is sourced from PubChem (CID 168855644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).