16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C62H38N2O2S — CID 121296050

About 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 121296050) has the molecular formula C62H38N2O2S and a molecular weight of 875.07 g/mol. Its IUPAC name is 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

• Compound Name: 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• PubChem CID: 121296050
• Molecular Formula: C62H38N2O2S
• Molecular Weight: 875.07 g/mol
• Exact Mass: 874.27
• IUPAC Name: 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• SMILES: c1ccc(-c2ccccc2N(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(N(c3ccccc3)c3ccc5c(c3)oc3ccccc35)cc24)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C62H38N2O2S/c1-3-15-39(16-4-1)45-19-7-10-24-54(45)64(55-25-13-23-51-47-21-9-12-27-57(47)66-62(51)55)44-32-34-49-53-35-40-29-30-42(36-52(40)50-22-14-28-59(61(50)53)67-60(49)38-44)63(41-17-5-2-6-18-41)43-31-33-48-46-20-8-11-26-56(46)65-58(48)37-43/h1-38H
• InChIKey: ONSOXYBKNDBBFB-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.07
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The IUPAC name of 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 121296050) is 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

What is the SMILES notation for 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The canonical SMILES for 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is c1ccc(-c2ccccc2N(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(N(c3ccccc3)c3ccc5c(c3)oc3ccccc35)cc24)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The InChIKey is ONSOXYBKNDBBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N2O2S/c1-3-15-39(16-4-1)45-19-7-10-24-54(45)64(55-25-13-23-51-47-21-9-12-27-57(47)66-62(51)55)44-32-34-49-53-35-40-29-30-42(36-52(40)50-22-14-28-59(61(50)53)67-60(49)38-44)63(41-17-5-2-6-18-41)43-31-33-48-46-20-8-11-26-56(46)65-58(48)37-43/h1-38H.

What are the key properties of 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 875.07 g/mol, XLogP of 18.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-N-dibenzofuran-3-yl-5-N-dibenzofuran-4-yl-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 121296050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).