2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate

C213H170F18N28O16Ru4S19 — CID 157366112

IUPAC2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)n1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccnc(-c6cc(OC=O)cc(-c7cc(OC=O)ccn7)n6)c5)s4)s3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6sc7ccsc7c6s5)s4)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C34H21N3O4S4.2C32H29N3O4S2.C29H15N3O4S4.C23H19F6N5S.C22H19F6N2S.2C19H19F3N3S.3CNS.4Ru/c1-20-2-3-29(42-20)30-6-7-33(44-30)34-9-8-32(45-34)31-5-4-28(43-31)21-10-12-35-24(14-21)26-16-23(41-19-39)17-27(37-26)25-15-22(40-18-38)11-13-36-25;2*1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)23-1-2-24(38-23)26-13-27-29(40-26)28-25(39-27)5-8-37-28;1-2-3-4-5-6-13-7-8-35-21(13)14-9-15(17-11-19(33-31-17)22(24,25)26)30-16(10-14)18-12-20(34-32-18)23(27,28)29;1-2-3-4-5-6-14-10-12-31-19(14)18-9-11-29-20(30-18)16-8-7-15(21(23,24)25)13-17(16)22(26,27)28;2*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;3*2-1-3;;;;/h2-19H,1H3;2*8-20H,3-7H2,1-2H3;1-15H;7-12H,2-6H2,1H3;7,9-13H,2-6H2,1H3;2*7-12H,2-6H2,1H3;;;;;;;/q;;;;-2;6*-1;4*+2
InChIKeyYISOUIUTBUFDAW-UHFFFAOYSA-N
MW4733.40 g/mol
LogP62.74
Rot. Bonds73

About 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate (PubChem CID 157366112) has the molecular formula C213H170F18N28O16Ru4S19 and a molecular weight of 4733.40 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate
PubChem CID157366112
Molecular FormulaC213H170F18N28O16Ru4S19
Molecular Weight4733.40 g/mol
Exact Mass4732.39
IUPAC Name2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)n1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccnc(-c6cc(OC=O)cc(-c7cc(OC=O)ccn7)n6)c5)s4)s3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6sc7ccsc7c6s5)s4)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C34H21N3O4S4.2C32H29N3O4S2.C29H15N3O4S4.C23H19F6N5S.C22H19F6N2S.2C19H19F3N3S.3CNS.4Ru/c1-20-2-3-29(42-20)30-6-7-33(44-30)34-9-8-32(45-34)31-5-4-28(43-31)21-10-12-35-24(14-21)26-16-23(41-19-39)17-27(37-26)25-15-22(40-18-38)11-13-36-25;2*1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)23-1-2-24(38-23)26-13-27-29(40-26)28-25(39-27)5-8-37-28;1-2-3-4-5-6-13-7-8-35-21(13)14-9-15(17-11-19(33-31-17)22(24,25)26)30-16(10-14)18-12-20(34-32-18)23(27,28)29;1-2-3-4-5-6-14-10-12-31-19(14)18-9-11-29-20(30-18)16-8-7-15(21(23,24)25)13-17(16)22(26,27)28;2*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;3*2-1-3;;;;/h2-19H,1H3;2*8-20H,3-7H2,1-2H3;1-15H;7-12H,2-6H2,1H3;7,9-13H,2-6H2,1H3;2*7-12H,2-6H2,1H3;;;;;;;/q;;;;-2;6*-1;4*+2
InChIKeyYISOUIUTBUFDAW-UHFFFAOYSA-N
XLogP62.74
TPSA604.39 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds73
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004733.40
LogP ≤ 562.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

Analyze 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate with MolForge

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Launch Full Analysis

Related Compounds

[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687222
4-(3,5-Dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140780294
[2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780299
[2-[4-Formyloxy-6-[4-[2-(5-hept-1-ynylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780301
[2-[4-Formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylsulfanylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780303
2-[3-(Difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
CID 140780305
4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140780309
[2-[4-Formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140780311
[2-[6-[4-[2-(4-Tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780313
[2-[4-Formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780316
[2-[4-Formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780323
[2-[4-Formyloxy-6-[4-(2-thiophen-2-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780324

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate (CID 157366112) is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate is CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)n1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccnc(-c6cc(OC=O)cc(-c7cc(OC=O)ccn7)n6)c5)s4)s3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6sc7ccsc7c6s5)s4)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate?
The InChIKey is YISOUIUTBUFDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3O4S4.2C32H29N3O4S2.C29H15N3O4S4.C23H19F6N5S.C22H19F6N2S.2C19H19F3N3S.3CNS.4Ru/c1-20-2-3-29(42-20)30-6-7-33(44-30)34-9-8-32(45-34)31-5-4-28(43-31)21-10-12-35-24(14-21)26-16-23(41-19-39)17-27(37-26)25-15-22(40-18-38)11-13-36-25;2*1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)23-1-2-24(38-23)26-13-27-29(40-26)28-25(39-27)5-8-37-28;1-2-3-4-5-6-13-7-8-35-21(13)14-9-15(17-11-19(33-31-17)22(24,25)26)30-16(10-14)18-12-20(34-32-18)23(27,28)29;1-2-3-4-5-6-14-10-12-31-19(14)18-9-11-29-20(30-18)16-8-7-15(21(23,24)25)13-17(16)22(26,27)28;2*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;3*2-1-3;;;;/h2-19H,1H3;2*8-20H,3-7H2,1-2H3;1-15H;7-12H,2-6H2,1H3;7,9-13H,2-6H2,1H3;2*7-12H,2-6H2,1H3;;;;;;;/q;;;;-2;6*-1;4*+2.
What are the key properties of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate?
2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate has a molecular weight of 4733.40 g/mol, XLogP of 62.74, 73 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(3-hexylthiophen-2-yl)pyrimidine;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tetrakis(ruthenium(2+));triisothiocyanate is sourced from PubChem (CID 157366112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).