5-N,11-N-di(anthracen-2-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 164813420

About 5-N,11-N-di(anthracen-2-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-2-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 164813420) has the molecular formula C60H34N6O2S and a molecular weight of 903.04 g/mol. Its IUPAC name is 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-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-2-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: 164813420
• Molecular Formula: C60H34N6O2S
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.25
• IUPAC Name: 5-N,11-N-di(anthracen-2-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: c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cnc5c(n4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)cnc45)ccc3cc2c1
• InChI: InChI=1S/C60H34N6O2S/c1-3-11-37-27-41-29-43(19-17-39(41)25-35(37)9-1)65(45-21-23-49-47-13-5-7-15-51(47)67-53(49)31-45)55-33-61-57-58-60(69-59(57)63-55)64-56(34-62-58)66(46-22-24-50-48-14-6-8-16-52(48)68-54(50)32-46)44-20-18-40-26-36-10-2-4-12-38(36)28-42(40)30-44/h1-34H
• InChIKey: JNFPFEWVERISBU-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-2-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-2-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 164813420) is 5-N,11-N-di(anthracen-2-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-2-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-2-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 c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cnc5c(n4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)cnc45)ccc3cc2c1.

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

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

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

5-N,11-N-di(anthracen-2-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-2-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 164813420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).