N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate

C59H57F3N7O4RuS3 — CID 144994665

About N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate

N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate (PubChem CID 144994665) has the molecular formula C59H57F3N7O4RuS3 and a molecular weight of 1182.41 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate
• PubChem CID: 144994665
• Molecular Formula: C59H57F3N7O4RuS3
• Molecular Weight: 1182.41 g/mol
• Exact Mass: 1182.26
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate
• SMILES: CC1C(C(F)(F)F)=C[N-]C1c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cn1.Cc1ccc(-c2cc(-c3ccnc(C4=NC(C5=CC(C(=O)O)=CC(C)[N-]5)=CC(C(=O)O)C4)c3)cs2)s1.[N-]=C=S.[Ru+3]
• InChI: InChI=1S/C31H35F3N3.C27H22N3O4S2.CNS.Ru/c1-20-26(31(32,33)34)19-36-28(20)27-17-16-25(18-35-27)37(23-12-8-21(9-13-23)29(2,3)4)24-14-10-22(11-15-24)30(5,6)7;1-14-7-17(26(31)32)9-22(29-14)23-11-18(27(33)34)10-21(30-23)20-8-16(5-6-28-20)19-12-25(35-13-19)24-4-3-15(2)36-24;2-1-3;/h8-20,28H,1-7H3;3-9,11-14,18H,10H2,1-2H3,(H,31,32)(H,33,34);;/q3*-1;+3
• InChIKey: ZARVGAUGZVSBJO-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 166.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.41
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate (CID 144994665) is N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate is CC1C(C(F)(F)F)=C[N-]C1c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cn1.Cc1ccc(-c2cc(-c3ccnc(C4=NC(C5=CC(C(=O)O)=CC(C)[N-]5)=CC(C(=O)O)C4)c3)cs2)s1.[N-]=C=S.[Ru+3].

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate?

The InChIKey is ZARVGAUGZVSBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N3.C27H22N3O4S2.CNS.Ru/c1-20-26(31(32,33)34)19-36-28(20)27-17-16-25(18-35-27)37(23-12-8-21(9-13-23)29(2,3)4)24-14-10-22(11-15-24)30(5,6)7;1-14-7-17(26(31)32)9-22(29-14)23-11-18(27(33)34)10-21(30-23)20-8-16(5-6-28-20)19-12-25(35-13-19)24-4-3-15(2)36-24;2-1-3;/h8-20,28H,1-7H3;3-9,11-14,18H,10H2,1-2H3,(H,31,32)(H,33,34);;/q3*-1;+3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate?

N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate has a molecular weight of 1182.41 g/mol, XLogP of 16.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-6-[3-methyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridin-3-amine;6-[4-carboxy-2-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]-2-methyl-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);isothiocyanate is sourced from PubChem (CID 144994665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).