N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline

C40H27NO — CID 122493194

About N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline (PubChem CID 122493194) has the molecular formula C40H27NO and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline
• PubChem CID: 122493194
• Molecular Formula: C40H27NO
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c6c(cccc46)Oc4ccccc4-5)cc3)cc2)cc1
• InChI: InChI=1S/C40H27NO/c1-3-10-28(11-4-1)29-18-22-32(23-19-29)41(31-12-5-2-6-13-31)33-24-20-30(21-25-33)34-26-27-37-35-14-7-8-16-38(35)42-39-17-9-15-36(34)40(37)39/h1-27H
• InChIKey: FKAZSWHJSDKQPE-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline?

The IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline (CID 122493194) is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline.

What is the SMILES notation for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline?

The canonical SMILES for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c6c(cccc46)Oc4ccccc4-5)cc3)cc2)cc1.

What is the InChIKey of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline?

The InChIKey is FKAZSWHJSDKQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO/c1-3-10-28(11-4-1)29-18-22-32(23-19-29)41(31-12-5-2-6-13-31)33-24-20-30(21-25-33)34-26-27-37-35-14-7-8-16-38(35)42-39-17-9-15-36(34)40(37)39/h1-27H.

What are the key properties of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline?

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 537.66 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 122493194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).