2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine

C254H157F3N26 — CID 159089903

IUPAC2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
SMILESCc1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1.[C-]#[N+]c1ccc(-c2cnc(-c3ccc4c(c3)C3(c5cc(-c6ncc(-c7ccc(C)cc7)cn6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)nc2)cc1.c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccccn7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)nc1.c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccncc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1.c1cncc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7cccnc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)c1
InChIInChI=1S/C53H33F3N4.C53H33N5.C50H31N5.2C49H30N6/c1-32-14-16-33(17-15-32)50-57-28-37(29-58-50)35-20-24-44-40-8-2-3-9-41(40)45-25-21-36(38-30-59-51(60-31-38)34-18-22-39(23-19-34)53(54,55)56)27-49(45)52(48(44)26-35)46-12-6-4-10-42(46)43-11-5-7-13-47(43)52;1-33-15-17-34(18-16-33)38-29-55-51(56-30-38)36-21-25-45-41-9-3-4-10-42(41)46-26-22-37(52-57-31-39(32-58-52)35-19-23-40(54-2)24-20-35)28-50(46)53(49(45)27-36)47-13-7-5-11-43(47)44-12-6-8-14-48(44)53;1-2-10-32(11-3-1)48-52-28-36(29-53-48)34-18-20-42-38-12-4-5-13-39(38)43-21-19-35(37-30-54-49(55-31-37)33-22-24-51-25-23-33)27-47(43)50(46(42)26-34)44-16-8-6-14-40(44)41-15-7-9-17-45(41)50;1-2-12-38-37(11-1)41-19-17-31(35-27-52-47(53-28-35)33-9-7-21-50-25-33)23-45(41)49(43-15-5-3-13-39(43)40-14-4-6-16-44(40)49)46-24-32(18-20-42(38)46)36-29-54-48(55-30-36)34-10-8-22-51-26-34;1-2-12-36-35(11-1)39-21-19-31(33-27-52-47(53-28-33)45-17-7-9-23-50-45)25-43(39)49(41-15-5-3-13-37(41)38-14-4-6-16-42(38)49)44-26-32(20-22-40(36)44)34-29-54-48(55-30-34)46-18-8-10-24-51-46/h2-31H,1H3;3-32H,1H3;1-31H;2*1-30H
InChIKeyKBXSIRFUTRYTGC-UHFFFAOYSA-N
MW3630.23 g/mol
LogP58.89
Rot. Bonds20

About 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine

2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine (PubChem CID 159089903) has the molecular formula C254H157F3N26 and a molecular weight of 3630.23 g/mol. Its IUPAC name is 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine.

Molecular Properties

Compound Name2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
PubChem CID159089903
Molecular FormulaC254H157F3N26
Molecular Weight3630.23 g/mol
Exact Mass3627.30
IUPAC Name2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
SMILESCc1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1.[C-]#[N+]c1ccc(-c2cnc(-c3ccc4c(c3)C3(c5cc(-c6ncc(-c7ccc(C)cc7)cn6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)nc2)cc1.c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccccn7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)nc1.c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccncc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1.c1cncc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7cccnc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)c1
InChIInChI=1S/C53H33F3N4.C53H33N5.C50H31N5.2C49H30N6/c1-32-14-16-33(17-15-32)50-57-28-37(29-58-50)35-20-24-44-40-8-2-3-9-41(40)45-25-21-36(38-30-59-51(60-31-38)34-18-22-39(23-19-34)53(54,55)56)27-49(45)52(48(44)26-35)46-12-6-4-10-42(46)43-11-5-7-13-47(43)52;1-33-15-17-34(18-16-33)38-29-55-51(56-30-38)36-21-25-45-41-9-3-4-10-42(41)46-26-22-37(52-57-31-39(32-58-52)35-19-23-40(54-2)24-20-35)28-50(46)53(49(45)27-36)47-13-7-5-11-43(47)44-12-6-8-14-48(44)53;1-2-10-32(11-3-1)48-52-28-36(29-53-48)34-18-20-42-38-12-4-5-13-39(38)43-21-19-35(37-30-54-49(55-31-37)33-22-24-51-25-23-33)27-47(43)50(46(42)26-34)44-16-8-6-14-40(44)41-15-7-9-17-45(41)50;1-2-12-38-37(11-1)41-19-17-31(35-27-52-47(53-28-35)33-9-7-21-50-25-33)23-45(41)49(43-15-5-3-13-39(43)40-14-4-6-16-44(40)49)46-24-32(18-20-42(38)46)36-29-54-48(55-30-36)34-10-8-22-51-26-34;1-2-12-36-35(11-1)39-21-19-31(33-27-52-47(53-28-33)45-17-7-9-23-50-45)25-43(39)49(41-15-5-3-13-37(41)38-14-4-6-16-42(38)49)44-26-32(20-22-40(36)44)34-29-54-48(55-30-34)46-18-8-10-24-51-46/h2-31H,1H3;3-32H,1H3;1-31H;2*1-30H
InChIKeyKBXSIRFUTRYTGC-UHFFFAOYSA-N
XLogP58.89
TPSA326.61 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003630.23
LogP ≤ 558.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine with MolForge

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Related Compounds

2-[6-[4-[2-[3,5-Bis[2-[4-[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridin-3-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 134191452
2-[6-(4,6-Dipyridin-2-ylpyridin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134271785
2-[7-(4,6-Dipyridin-2-ylpyridin-2-yl)-9,9-difluorofluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 134271892
2-(9,9-Difluoro-6-pyridin-3-ylfluoren-3-yl)-4-[3-[2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]pyridin-4-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 134274451
5-[2-[3,5-Bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]-4-tert-butylphenyl]phenyl]pyrimidine
CID 134434241
8-[4-(8-methyl-8,9-dihydro-7H-fluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-(trifluoromethyl)-1,6-naphthyridine
CID 138461288
2-[6-[4-[2-[3-[2-[4-[5-[3,6-dimethyl-4-(trifluoromethyl)-4H-pyrimidin-2-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-[4-[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 139352280
4,6-Bis[4-[2-[3,5-bis[2-[4-[4-propyl-5-[4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
CID 141692830
4,6-Bis[4-[2-[3,5-bis[2-[4-[4-methyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
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4,6-Bis[4-[2-[3,5-bis[2-[4-[3,4-dimethyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
CID 141693514
5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
CID 146632651
5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-4-methyl-2-pyridinyl]phenyl]phenyl]-5-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]phenyl]phenyl]pyrimidine
CID 146649208

Frequently Asked Questions

What is the IUPAC name of 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
The IUPAC name of 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine (CID 159089903) is 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine.
What is the SMILES notation for 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
The canonical SMILES for 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine is Cc1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1.[C-]#[N+]c1ccc(-c2cnc(-c3ccc4c(c3)C3(c5cc(-c6ncc(-c7ccc(C)cc7)cn6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)nc2)cc1.c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccccn7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)nc1.c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccncc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1.c1cncc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7cccnc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)c1.
What is the InChIKey of 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
The InChIKey is KBXSIRFUTRYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N4.C53H33N5.C50H31N5.2C49H30N6/c1-32-14-16-33(17-15-32)50-57-28-37(29-58-50)35-20-24-44-40-8-2-3-9-41(40)45-25-21-36(38-30-59-51(60-31-38)34-18-22-39(23-19-34)53(54,55)56)27-49(45)52(48(44)26-35)46-12-6-4-10-42(46)43-11-5-7-13-47(43)52;1-33-15-17-34(18-16-33)38-29-55-51(56-30-38)36-21-25-45-41-9-3-4-10-42(41)46-26-22-37(52-57-31-39(32-58-52)35-19-23-40(54-2)24-20-35)28-50(46)53(49(45)27-36)47-13-7-5-11-43(47)44-12-6-8-14-48(44)53;1-2-10-32(11-3-1)48-52-28-36(29-53-48)34-18-20-42-38-12-4-5-13-39(38)43-21-19-35(37-30-54-49(55-31-37)33-22-24-51-25-23-33)27-47(43)50(46(42)26-34)44-16-8-6-14-40(44)41-15-7-9-17-45(41)50;1-2-12-38-37(11-1)41-19-17-31(35-27-52-47(53-28-35)33-9-7-21-50-25-33)23-45(41)49(43-15-5-3-13-39(43)40-14-4-6-16-44(40)49)46-24-32(18-20-42(38)46)36-29-54-48(55-30-36)34-10-8-22-51-26-34;1-2-12-36-35(11-1)39-21-19-31(33-27-52-47(53-28-33)45-17-7-9-23-50-45)25-43(39)49(41-15-5-3-13-37(41)38-14-4-6-16-42(38)49)44-26-32(20-22-40(36)44)34-29-54-48(55-30-34)46-18-8-10-24-51-46/h2-31H,1H3;3-32H,1H3;1-31H;2*1-30H.
What are the key properties of 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine has a molecular weight of 3630.23 g/mol, XLogP of 58.89, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17'-[5-(4-isocyanophenyl)pyrimidin-2-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-phenyl-5-[17'-(2-pyridin-4-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-2-yl-5-[17'-(2-pyridin-2-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine;2-pyridin-3-yl-5-[17'-(2-pyridin-3-ylpyrimidin-5-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine is sourced from PubChem (CID 159089903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).