4-N,4-N,12-N,12-N-tetraphenyl-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

C40H28N2O — CID 168855914

About 4-N,4-N,12-N,12-N-tetraphenyl-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

4-N,4-N,12-N,12-N-tetraphenyl-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 168855914) has the molecular formula C40H28N2O and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-N,4-N,12-N,12-N-tetraphenyl-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: 4-N,4-N,12-N,12-N-tetraphenyl-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: 168855914
• Molecular Formula: C40H28N2O
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.22
• IUPAC Name: 4-N,4-N,12-N,12-N-tetraphenyl-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: c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc(c24)O3)cc1
• InChI: InChI=1S/C40H28N2O/c1-5-14-29(15-6-1)41(30-16-7-2-8-17-30)33-24-26-38-36(28-33)34-22-13-23-35-37(25-27-39(43-38)40(34)35)42(31-18-9-3-10-19-31)32-20-11-4-12-21-32/h1-28H
• InChIKey: WOYYCBOZSULXNN-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,12-N,12-N-tetraphenyl-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 4-N,4-N,12-N,12-N-tetraphenyl-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 168855914) is 4-N,4-N,12-N,12-N-tetraphenyl-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 4-N,4-N,12-N,12-N-tetraphenyl-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 4-N,4-N,12-N,12-N-tetraphenyl-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 c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc(c24)O3)cc1.

What is the InChIKey of 4-N,4-N,12-N,12-N-tetraphenyl-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 WOYYCBOZSULXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O/c1-5-14-29(15-6-1)41(30-16-7-2-8-17-30)33-24-26-38-36(28-33)34-22-13-23-35-37(25-27-39(43-38)40(34)35)42(31-18-9-3-10-19-31)32-20-11-4-12-21-32/h1-28H.

What are the key properties of 4-N,4-N,12-N,12-N-tetraphenyl-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?

4-N,4-N,12-N,12-N-tetraphenyl-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 552.68 g/mol, XLogP of 11.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N,12-N,12-N-tetraphenyl-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 168855914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).