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

C60H34N6O2S — CID 164813260

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

5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (PubChem CID 164813260) has the molecular formula C60H34N6O2S and a molecular weight of 903.04 g/mol. Its IUPAC name is 5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
• PubChem CID: 164813260
• Molecular Formula: C60H34N6O2S
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.25
• IUPAC Name: 5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
• SMILES: c1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(n3)sc3nc(N(c5ccc6c(c5)oc5ccccc56)c5c6ccccc6cc6ccccc56)cnc34)c3ccccc3cc2c1
• InChI: InChI=1S/C60H34N6O2S/c1-5-17-41-35(13-1)29-36-14-2-6-18-42(36)57(41)65(39-25-27-47-45-21-9-11-23-49(45)67-51(47)31-39)53-33-61-55-56-60(69-59(55)63-53)64-54(34-62-56)66(40-26-28-48-46-22-10-12-24-50(46)68-52(48)32-40)58-43-19-7-3-15-37(43)30-38-16-4-8-20-44(38)58/h1-34H
• InChIKey: PCJZMKLFNWSQMJ-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 84.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (CID 164813260) is 5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.

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

The canonical SMILES for 5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is c1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(n3)sc3nc(N(c5ccc6c(c5)oc5ccccc56)c5c6ccccc6cc6ccccc56)cnc34)c3ccccc3cc2c1.

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

The InChIKey is PCJZMKLFNWSQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N6O2S/c1-5-17-41-35(13-1)29-36-14-2-6-18-42(36)57(41)65(39-25-27-47-45-21-9-11-23-49(45)67-51(47)31-39)53-33-61-55-56-60(69-59(55)63-53)64-54(34-62-56)66(40-26-28-48-46-22-10-12-24-50(46)68-52(48)32-40)58-43-19-7-3-15-37(43)30-38-16-4-8-20-44(38)58/h1-34H.

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

5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine has a molecular weight of 903.04 g/mol, XLogP of 16.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is sourced from PubChem (CID 164813260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).