12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine

C64H42N2O3 — CID 168855472

About 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine

12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine (PubChem CID 168855472) has the molecular formula C64H42N2O3 and a molecular weight of 887.05 g/mol. Its IUPAC name is 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine.

Molecular Properties

• Compound Name: 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
• PubChem CID: 168855472
• Molecular Formula: C64H42N2O3
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.32
• IUPAC Name: 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
• SMILES: C1=CC(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c4c(cccc24)-c2cc(N(c4ccccc4)c4ccccc4)ccc2O3)CC=C1c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C64H42N2O3/c1-3-14-43(15-4-1)65(44-16-5-2-6-17-44)47-36-38-60-56(40-47)52-22-13-25-55-57(37-39-61(67-60)62(52)55)66(45-32-28-41(29-33-45)48-20-11-23-53-50-18-7-9-26-58(50)68-63(48)53)46-34-30-42(31-35-46)49-21-12-24-54-51-19-8-10-27-59(51)69-64(49)54/h1-34,36-40,46H,35H2
• InChIKey: IPEJWCFRMJZQAG-UHFFFAOYSA-N
• XLogP: 18.10
• 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	18.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?

The IUPAC name of 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine (CID 168855472) is 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine.

What is the SMILES notation for 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?

The canonical SMILES for 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine is C1=CC(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c4c(cccc24)-c2cc(N(c4ccccc4)c4ccccc4)ccc2O3)CC=C1c1cccc2c1oc1ccccc12.

What is the InChIKey of 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?

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

What are the key properties of 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?

12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine has a molecular weight of 887.05 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine is sourced from PubChem (CID 168855472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).