Question 1

What is the IUPAC name of (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate?

Accepted Answer

The IUPAC name of (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate (CID 158436569) is (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate.

Question 2

What is the SMILES notation for (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate?

Accepted Answer

The canonical SMILES for (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate is CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C=O.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3nc4ccccc4s3)n2)c1)C(=O)O.[H]/N=C(/C=C(\[NH-])c1cc(-c2c(OCCCCCCCC)cccc2OCCCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].

Question 3

What is the InChIKey of (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate?

Accepted Answer

The InChIKey is HCHKXOGNTQBPDQ-LKCLMKJXSA-N. The full InChI is InChI=1S/C35H43F6N5O2.C26H14N6O4.C25H13N5O4S.4C24H17N3O6.C21H21F3N3S.4C19H19F3N3S.5CNS.CO2.6Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-26(25(42)22-31(43)34(36,37)38)44-27(21-24)28-23-32(46-45-28)35(39,40)41;1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-26-20(24(31)32)10-14-7-8-28-17(9-14)18-11-15(13-21(27-2)25(33)34)12-19(29-18)23-30-16-5-3-4-6-22(16)35-23;4*28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;3*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;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-23-15(11-13)16-12-18(25-24-16)19(20,21)22;6*2-1-3;;;;;;/h15-17,20-23,42-43H,3-14,18-19H2,1-2H3;3-6,8-15H,(H,33,34)(H,35,36);3-13H,(H,31,32)(H,33,34);4*1-17H;7-14H,2-6H2,1H3;4*7-12H,2-6H2,1H3;;;;;;;;;;;;/q-2;;;;;;;10*-1;;6*+2/b25-22+,43-31-;4-3+,23-12+,24-15+;20-10+,21-13+;4*8-3+,9-4+,10-5+;8-7+;;;;;;;;;;;;;;;;.

Question 4

What are the key properties of (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate?

Accepted Answer

(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate has a molecular weight of 6266.43 g/mol, XLogP of 68.38, 113 rotatable bonds, 5 hydrogen bond donors, and 75 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate is sourced from PubChem (CID 158436569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate
PubChem CID	158436569
Molecular Formula	C285H235F21N48O36Ru6S11
Molecular Weight	6266.43 g/mol
Exact Mass	6266.89
IUPAC Name	(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));pentaisothiocyanate
SMILES	CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C=O.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3nc4ccccc4s3)n2)c1)C(=O)O.[H]/N=C(/C=C(\[NH-])c1cc(-c2c(OCCCCCCCC)cccc2OCCCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChI	InChI=1S/C35H43F6N5O2.C26H14N6O4.C25H13N5O4S.4C24H17N3O6.C21H21F3N3S.4C19H19F3N3S.5CNS.CO2.6Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-26(25(42)22-31(43)34(36,37)38)44-27(21-24)28-23-32(46-45-28)35(39,40)41;1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-26-20(24(31)32)10-14-7-8-28-17(9-14)18-11-15(13-21(27-2)25(33)34)12-19(29-18)23-30-16-5-3-4-6-22(16)35-23;428-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;31-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-23-15(11-13)16-12-18(25-24-16)19(20,21)22;62-1-3;;;;;;/h15-17,20-23,42-43H,3-14,18-19H2,1-2H3;3-6,8-15H,(H,33,34)(H,35,36);3-13H,(H,31,32)(H,33,34);41-17H;7-14H,2-6H2,1H3;47-12H,2-6H2,1H3;;;;;;;;;;;;/q-2;;;;;;;10-1;;6+2/b25-22+,43-31-;4-3+,23-12+,24-15+;20-10+,21-13+;48-3+,9-4+,10-5+;8-7+;;;;;;;;;;;;;;;;
InChIKey	HCHKXOGNTQBPDQ-LKCLMKJXSA-N
XLogP	68.38
TPSA	1189.08 Å²
H-Bond Donors	5
H-Bond Acceptors	75
Rotatable Bonds	113
Heavy Atoms	407
Complexity	—

Rule	Value
MW ≤ 500	6266.43
LogP ≤ 5	68.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	75

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions