N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C73H68F3N9O4RuS2 — CID 140780461

IUPACN,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C#Cc3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C43H38N4O4S.C29H30F3N4.CNS.Ru/c1-42(2,3)30-8-12-32(13-9-30)47(33-14-10-31(11-15-33)43(4,5)6)41-18-17-36(52-41)16-7-29-19-21-44-37(23-29)39-25-35(51-28-49)26-40(46-39)38-24-34(50-27-48)20-22-45-38;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;2-1-3;/h8-15,17-28H,1-6H3;7-18H,1-6H3;;/q;2*-1;+2
InChIKeyLWEXIIWIKQZSBR-UHFFFAOYSA-N
MW1357.60 g/mol
LogP18.64
Rot. Bonds13

About N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780461) has the molecular formula C73H68F3N9O4RuS2 and a molecular weight of 1357.60 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
PubChem CID140780461
Molecular FormulaC73H68F3N9O4RuS2
Molecular Weight1357.60 g/mol
Exact Mass1357.38
IUPAC NameN,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C#Cc3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C43H38N4O4S.C29H30F3N4.CNS.Ru/c1-42(2,3)30-8-12-32(13-9-30)47(33-14-10-31(11-15-33)43(4,5)6)41-18-17-36(52-41)16-7-29-19-21-44-37(23-29)39-25-35(51-28-49)26-40(46-39)38-24-34(50-27-48)20-22-45-38;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;2-1-3;/h8-15,17-28H,1-6H3;7-18H,1-6H3;;/q;2*-1;+2
InChIKeyLWEXIIWIKQZSBR-UHFFFAOYSA-N
XLogP18.64
TPSA159.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.60
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780461) is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C#Cc3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.[N-]=C=S.[Ru+2].
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The InChIKey is LWEXIIWIKQZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N4O4S.C29H30F3N4.CNS.Ru/c1-42(2,3)30-8-12-32(13-9-30)47(33-14-10-31(11-15-33)43(4,5)6)41-18-17-36(52-41)16-7-29-19-21-44-37(23-29)39-25-35(51-28-49)26-40(46-39)38-24-34(50-27-48)20-22-45-38;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;2-1-3;/h8-15,17-28H,1-6H3;7-18H,1-6H3;;/q;2*-1;+2.
What are the key properties of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1357.60 g/mol, XLogP of 18.64, 13 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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).