5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine

C183H105N15O6S3 — CID 164955070

About 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine

5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine (PubChem CID 164955070) has the molecular formula C183H105N15O6S3 and a molecular weight of 2706.15 g/mol. Its IUPAC name is 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine
• PubChem CID: 164955070
• Molecular Formula: C183H105N15O6S3
• Molecular Weight: 2706.15 g/mol
• Exact Mass: 2703.75
• IUPAC Name: 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine
• SMILES: c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cc5sc6cc(N(c7ccc8cc9ccccc9cc8c7)c7ccc8c(c7)oc7ccccc78)nnc6c5cn4)ccc3cc2c1.c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cnc5c(c4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)cnc45)ccc3cc2c1.c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cnc5c(c4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)ncc45)ccc3cc2c1
• InChI: InChI=1S/3C61H35N5O2S/c1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-51-49-13-5-7-15-54(49)67-56(51)31-46)48-33-58-59(62-34-48)53-35-63-61(64-60(53)69-58)66(47-22-24-52-50-14-6-8-16-55(50)68-57(52)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45;1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-51-49-13-5-7-15-53(49)67-55(51)31-46)48-33-57-59(62-34-48)60-61(69-57)64-58(35-63-60)66(47-22-24-52-50-14-6-8-16-54(50)68-56(52)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45;1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-50-48-13-5-7-15-53(48)67-55(50)31-46)59-33-57-52(35-62-59)61-58(69-57)34-60(63-64-61)66(47-22-24-51-49-14-6-8-16-54(49)68-56(51)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45/h3*1-35H
• InChIKey: BBGWSWRENYGEQY-UHFFFAOYSA-N
• XLogP: 52.77
• TPSA: 214.29 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2706.15
LogP ≤ 5	52.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine?

The IUPAC name of 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine (CID 164955070) is 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine.

What is the SMILES notation for 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine?

The canonical SMILES for 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine is c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cc5sc6cc(N(c7ccc8cc9ccccc9cc8c7)c7ccc8c(c7)oc7ccccc78)nnc6c5cn4)ccc3cc2c1.c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cnc5c(c4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)cnc45)ccc3cc2c1.c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cnc5c(c4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)ncc45)ccc3cc2c1.

What is the InChIKey of 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine?

The InChIKey is BBGWSWRENYGEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C61H35N5O2S/c1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-51-49-13-5-7-15-54(49)67-56(51)31-46)48-33-58-59(62-34-48)53-35-63-61(64-60(53)69-58)66(47-22-24-52-50-14-6-8-16-55(50)68-57(52)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45;1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-51-49-13-5-7-15-53(49)67-55(51)31-46)48-33-57-59(62-34-48)60-61(69-57)64-58(35-63-60)66(47-22-24-52-50-14-6-8-16-54(50)68-56(52)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45;1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-50-48-13-5-7-15-53(48)67-55(50)31-46)59-33-57-52(35-62-59)61-58(69-57)34-60(63-64-61)66(47-22-24-51-49-14-6-8-16-54(49)68-56(51)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45/h3*1-35H.

What are the key properties of 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine?

5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine has a molecular weight of 2706.15 g/mol, XLogP of 52.77, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine is sourced from PubChem (CID 164955070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).