5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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

C56H36N2OS — CID 121296044

About 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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

5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 121296044) has the molecular formula C56H36N2OS and a molecular weight of 784.98 g/mol. Its IUPAC name is 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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: 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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: 121296044
• Molecular Formula: C56H36N2OS
• Molecular Weight: 784.98 g/mol
• Exact Mass: 784.25
• IUPAC Name: 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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)c3ccccc3)cc24)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C56H36N2OS/c1-4-16-37(17-5-1)43-22-10-12-26-50(43)58(51-27-14-25-47-44-23-11-13-28-52(44)59-56(47)51)42-32-33-45-49-34-38-30-31-41(57(39-18-6-2-7-19-39)40-20-8-3-9-21-40)35-48(38)46-24-15-29-53(55(46)49)60-54(45)36-42/h1-36H
• InChIKey: PUTKDWVHXJIZLE-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 121296044) is 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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)c3ccccc3)cc24)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 PUTKDWVHXJIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2OS/c1-4-16-37(17-5-1)43-22-10-12-26-50(43)58(51-27-14-25-47-44-23-11-13-28-52(44)59-56(47)51)42-32-33-45-49-34-38-30-31-41(57(39-18-6-2-7-19-39)40-20-8-3-9-21-40)35-48(38)46-24-15-29-53(55(46)49)60-54(45)36-42/h1-36H.

What are the key properties of 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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?

5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 784.98 g/mol, XLogP of 16.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzofuran-4-yl-16-N,16-N-diphenyl-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 121296044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).