12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine

C55H40N2O — CID 168855502

About 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine

12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine (PubChem CID 168855502) has the molecular formula C55H40N2O and a molecular weight of 744.94 g/mol. Its IUPAC name is 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine.

Molecular Properties

• Compound Name: 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
• PubChem CID: 168855502
• Molecular Formula: C55H40N2O
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.31
• IUPAC Name: 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
• SMILES: CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3cccc(N(c5ccccc5)c5ccccc5)c3O4)ccc21
• InChI: InChI=1S/C55H40N2O/c1-55(2)48-26-13-12-22-43(48)47-36-42(32-33-49(47)55)57(41-30-28-38(29-31-41)37-16-6-3-7-17-37)50-34-35-52-53-44(23-14-25-46(50)53)45-24-15-27-51(54(45)58-52)56(39-18-8-4-9-19-39)40-20-10-5-11-21-40/h3-36H,1-2H3
• InChIKey: BAEISNDFUAMEBR-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

The IUPAC name of 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine (CID 168855502) is 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine.

What is the SMILES notation for 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

The canonical SMILES for 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3cccc(N(c5ccccc5)c5ccccc5)c3O4)ccc21.

What is the InChIKey of 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

The InChIKey is BAEISNDFUAMEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2O/c1-55(2)48-26-13-12-22-43(48)47-36-42(32-33-49(47)55)57(41-30-28-38(29-31-41)37-16-6-3-7-17-37)50-34-35-52-53-44(23-14-25-46(50)53)45-24-15-27-51(54(45)58-52)56(39-18-8-4-9-19-39)40-20-10-5-11-21-40/h3-36H,1-2H3.

What are the key properties of 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine has a molecular weight of 744.94 g/mol, XLogP of 15.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine is sourced from PubChem (CID 168855502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).