N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine

C61H46N2S2 — CID 139459521

About N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine

N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine (PubChem CID 139459521) has the molecular formula C61H46N2S2 and a molecular weight of 871.19 g/mol. Its IUPAC name is N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine
• PubChem CID: 139459521
• Molecular Formula: C61H46N2S2
• Molecular Weight: 871.19 g/mol
• Exact Mass: 870.31
• IUPAC Name: N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine
• SMILES: CCc1ccccc1N(c1ccc2c3ccc(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4ccccc46)cc3c3ccccc3c2c1)c1cc2sc3ccccc3c2cc1CC
• InChI: InChI=1S/C61H46N2S2/c1-5-37-17-7-13-23-53(37)62(55-35-59-49(31-38(55)6-2)45-20-10-15-25-57(45)64-59)39-27-29-43-44-30-28-40(33-48(44)42-19-9-8-18-41(42)47(43)32-39)63-54-24-14-12-22-51(54)61(3,4)52-34-50-46-21-11-16-26-58(46)65-60(50)36-56(52)63/h7-36H,5-6H2,1-4H3
• InChIKey: OFOQQYDFGFXAQU-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.19
LogP ≤ 5	18.59
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 N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine?

The IUPAC name of N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine (CID 139459521) is N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine.

What is the SMILES notation for N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine?

The canonical SMILES for N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine is CCc1ccccc1N(c1ccc2c3ccc(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4ccccc46)cc3c3ccccc3c2c1)c1cc2sc3ccccc3c2cc1CC.

What is the InChIKey of N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine?

The InChIKey is OFOQQYDFGFXAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2S2/c1-5-37-17-7-13-23-53(37)62(55-35-59-49(31-38(55)6-2)45-20-10-15-25-57(45)64-59)39-27-29-43-44-30-28-40(33-48(44)42-19-9-8-18-41(42)47(43)32-39)63-54-24-14-12-22-51(54)61(3,4)52-34-50-46-21-11-16-26-58(46)65-60(50)36-56(52)63/h7-36H,5-6H2,1-4H3.

What are the key properties of N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine?

N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine has a molecular weight of 871.19 g/mol, XLogP of 18.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 139459521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).