12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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

C61H44N2O — CID 168855797

About 12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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 168855797) has the molecular formula C61H44N2O and a molecular weight of 821.04 g/mol. Its IUPAC name is 12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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: 168855797
• Molecular Formula: C61H44N2O
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.35
• IUPAC Name: 12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-c2c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c5c(cccc35)-c3cccc(N(c5ccccc5)c5ccccc5)c3O4)cccc21
• InChI: InChI=1S/C61H44N2O/c1-61(2)52-27-13-12-23-50(52)59-53(61)28-16-29-55(59)63(47-37-35-44(36-38-47)43-33-31-42(32-34-43)41-17-6-3-7-18-41)54-39-40-57-58-48(24-14-26-51(54)58)49-25-15-30-56(60(49)64-57)62(45-19-8-4-9-20-45)46-21-10-5-11-22-46/h3-40H,1-2H3
• InChIKey: VPYFCUNLEQVXNL-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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 168855797) is 12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-c2c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c5c(cccc35)-c3cccc(N(c5ccccc5)c5ccccc5)c3O4)cccc21.

What is the InChIKey of 12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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 VPYFCUNLEQVXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2O/c1-61(2)52-27-13-12-23-50(52)59-53(61)28-16-29-55(59)63(47-37-35-44(36-38-47)43-33-31-42(32-34-43)41-17-6-3-7-18-41)54-39-40-57-58-48(24-14-26-51(54)58)49-25-15-30-56(60(49)64-57)62(45-19-8-4-9-20-45)46-21-10-5-11-22-46/h3-40H,1-2H3.

What are the key properties of 12-N-(9,9-dimethylfluoren-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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 821.04 g/mol, XLogP of 17.19, 8 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-4-yl)-6-N,6-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-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 168855797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).