6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine

C58H44N2OS — CID 122661077

About 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine

6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine (PubChem CID 122661077) has the molecular formula C58H44N2OS and a molecular weight of 817.07 g/mol. Its IUPAC name is 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine.

Molecular Properties

• Compound Name: 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
• PubChem CID: 122661077
• Molecular Formula: C58H44N2OS
• Molecular Weight: 817.07 g/mol
• Exact Mass: 816.32
• IUPAC Name: 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)ccc2-c2sc3c(c21)C(C)(C)c1cc(N(c2ccccc2)c2ccccc2-c2ccccc2)ccc1-3
• InChI: InChI=1S/C58H44N2OS/c1-57(2)48-34-40(59(38-20-10-6-11-21-38)42-28-31-45-44-25-15-17-27-51(44)61-52(45)36-42)29-32-46(48)55-53(57)54-56(62-55)47-33-30-41(35-49(47)58(54,3)4)60(39-22-12-7-13-23-39)50-26-16-14-24-43(50)37-18-8-5-9-19-37/h5-36H,1-4H3
• InChIKey: BQZMQNKKXPSXIC-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.07
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine?

The IUPAC name of 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine (CID 122661077) is 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine.

What is the SMILES notation for 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine?

The canonical SMILES for 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine is CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)ccc2-c2sc3c(c21)C(C)(C)c1cc(N(c2ccccc2)c2ccccc2-c2ccccc2)ccc1-3.

What is the InChIKey of 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine?

The InChIKey is BQZMQNKKXPSXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2OS/c1-57(2)48-34-40(59(38-20-10-6-11-21-38)42-28-31-45-44-25-15-17-27-51(44)61-52(45)36-42)29-32-46(48)55-53(57)54-56(62-55)47-33-30-41(35-49(47)58(54,3)4)60(39-22-12-7-13-23-39)50-26-16-14-24-43(50)37-18-8-5-9-19-37/h5-36H,1-4H3.

What are the key properties of 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine?

6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine has a molecular weight of 817.07 g/mol, XLogP of 16.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine is sourced from PubChem (CID 122661077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).