N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate

C81H88F3N9O4RuS2 — CID 158100391

About N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate

N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate (PubChem CID 158100391) has the molecular formula C81H88F3N9O4RuS2 and a molecular weight of 1473.85 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate
• PubChem CID: 158100391
• Molecular Formula: C81H88F3N9O4RuS2
• Molecular Weight: 1473.85 g/mol
• Exact Mass: 1473.54
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCCCCCc1cc(-c2ccnc(-c3cc(CC)cc(-c4cc(CC)ccn4)n3)c2)sc1N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.O=C=O.O=C=O.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C49H58N4S.C29H30F3N4.CNS.2CO2.Ru/c1-10-13-14-15-16-37-33-46(36-26-28-51-43(32-36)45-31-35(12-3)30-44(52-45)42-29-34(11-2)25-27-50-42)54-47(37)53(40-21-17-38(18-22-40)48(4,5)6)41-23-19-39(20-24-41)49(7,8)9;1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;3*2-1-3;/h17-33H,10-16H2,1-9H3;7-18H,1-6H3;;;;/q;2*-1;;;+2
• InChIKey: FPEKPUJKHWEKII-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 175.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.85
LogP ≤ 5	21.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate (CID 158100391) is N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCCCCCc1cc(-c2ccnc(-c3cc(CC)cc(-c4cc(CC)ccn4)n3)c2)sc1N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.O=C=O.O=C=O.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate?

The InChIKey is FPEKPUJKHWEKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N4S.C29H30F3N4.CNS.2CO2.Ru/c1-10-13-14-15-16-37-33-46(36-26-28-51-43(32-36)45-31-35(12-3)30-44(52-45)42-29-34(11-2)25-27-50-42)54-47(37)53(40-21-17-38(18-22-40)48(4,5)6)41-23-19-39(20-24-41)49(7,8)9;1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;3*2-1-3;/h17-33H,10-16H2,1-9H3;7-18H,1-6H3;;;;/q;2*-1;;;+2.

What are the key properties of N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate?

N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate has a molecular weight of 1473.85 g/mol, XLogP of 21.92, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-3-hexylthiophen-2-amine;N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;bis(carbon dioxide);ruthenium(2+);isothiocyanate is sourced from PubChem (CID 158100391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).