4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine

C55H40N2O — CID 168855904

About 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine

4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine (PubChem CID 168855904) has the molecular formula C55H40N2O and a molecular weight of 744.94 g/mol. Its IUPAC name is 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine.

Molecular Properties

• Compound Name: 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine
• PubChem CID: 168855904
• Molecular Formula: C55H40N2O
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.31
• IUPAC Name: 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3cccc5ccc(N(c6ccccc6)c6ccccc6)c(c35)O4)cc21
• InChI: InChI=1S/C55H40N2O/c1-55(2)49-24-13-12-22-45(49)46-32-30-44(36-50(46)55)56(42-28-25-38(26-29-42)37-15-6-3-7-16-37)43-31-34-52-48(35-43)47-23-14-17-39-27-33-51(54(58-52)53(39)47)57(40-18-8-4-9-19-40)41-20-10-5-11-21-41/h3-36H,1-2H3
• InChIKey: LDSQAXVTENZBKR-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 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine?

The IUPAC name of 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine (CID 168855904) is 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine.

What is the SMILES notation for 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine?

The canonical SMILES for 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3cccc5ccc(N(c6ccccc6)c6ccccc6)c(c35)O4)cc21.

What is the InChIKey of 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine?

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

What are the key properties of 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine?

4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-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 4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine is sourced from PubChem (CID 168855904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).