2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine

C142H107F6N11O3 — CID 159640647

IUPAC2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
SMILESCc1nc(-c2ccc(-c3cc(-c4ccc(OC(F)(F)F)cc4)cc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)nc(C)c1C.Cc1nc(-c2cccc(-n3c4ccccc4c4ccc5c(c43)C(C)(C)c3ccccc3-5)c2)nc(C)c1C.[C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4ccc(-c5nc(C)nc(C)c5C)cc4)ccc2-3)cc1.[C-]#[N+]c1ccc(-c2ccc3ccccc3c2-c2ccc(-c3nc(C)c(C)c(C)n3)cc2)cc1
InChIInChI=1S/C45H31N3O.C34H29N3.C33H24F6N2O2.C30H23N3/c1-27-28(2)47-29(3)48-44(27)32-15-13-30(14-16-32)33-19-23-36-37-24-20-34(31-17-21-35(46-4)22-18-31)26-41(37)45(40(36)25-33)38-9-5-7-11-42(38)49-43-12-8-6-10-39(43)45;1-20-21(2)35-33(36-22(20)3)23-11-10-12-24(19-23)37-30-16-9-7-14-26(30)28-18-17-27-25-13-6-8-15-29(25)34(4,5)31(27)32(28)37;1-19-20(2)40-31(41-21(19)3)25-6-4-22(5-7-25)26-16-27(23-8-12-29(13-9-23)42-32(34,35)36)18-28(17-26)24-10-14-30(15-11-24)43-33(37,38)39;1-19-20(2)32-30(33-21(19)3)25-11-9-24(10-12-25)29-27-8-6-5-7-22(27)15-18-28(29)23-13-16-26(31-4)17-14-23/h5-26H,1-3H3;6-19H,1-5H3;4-18H,1-3H3;5-18H,1-3H3
InChIKeyMQHSDVMEKXKLIP-UHFFFAOYSA-N
MW2129.48 g/mol
LogP37.87
Rot. Bonds14

About 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine

2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine (PubChem CID 159640647) has the molecular formula C142H107F6N11O3 and a molecular weight of 2129.48 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
PubChem CID159640647
Molecular FormulaC142H107F6N11O3
Molecular Weight2129.48 g/mol
Exact Mass2127.85
IUPAC Name2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
SMILESCc1nc(-c2ccc(-c3cc(-c4ccc(OC(F)(F)F)cc4)cc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)nc(C)c1C.Cc1nc(-c2cccc(-n3c4ccccc4c4ccc5c(c43)C(C)(C)c3ccccc3-5)c2)nc(C)c1C.[C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4ccc(-c5nc(C)nc(C)c5C)cc4)ccc2-3)cc1.[C-]#[N+]c1ccc(-c2ccc3ccccc3c2-c2ccc(-c3nc(C)c(C)c(C)n3)cc2)cc1
InChIInChI=1S/C45H31N3O.C34H29N3.C33H24F6N2O2.C30H23N3/c1-27-28(2)47-29(3)48-44(27)32-15-13-30(14-16-32)33-19-23-36-37-24-20-34(31-17-21-35(46-4)22-18-31)26-41(37)45(40(36)25-33)38-9-5-7-11-42(38)49-43-12-8-6-10-39(43)45;1-20-21(2)35-33(36-22(20)3)23-11-10-12-24(19-23)37-30-16-9-7-14-26(30)28-18-17-27-25-13-6-8-15-29(25)34(4,5)31(27)32(28)37;1-19-20(2)40-31(41-21(19)3)25-6-4-22(5-7-25)26-16-27(23-8-12-29(13-9-23)42-32(34,35)36)18-28(17-26)24-10-14-30(15-11-24)43-33(37,38)39;1-19-20(2)32-30(33-21(19)3)25-11-9-24(10-12-25)29-27-8-6-5-7-22(27)15-18-28(29)23-13-16-26(31-4)17-14-23/h5-26H,1-3H3;6-19H,1-5H3;4-18H,1-3H3;5-18H,1-3H3
InChIKeyMQHSDVMEKXKLIP-UHFFFAOYSA-N
XLogP37.87
TPSA144.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002129.48
LogP ≤ 537.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine with MolForge

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Related Compounds

4-[4,6-Bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]-9-spiro[fluorene-9,9'-xanthene]-2-ylcarbazole
CID 139306916
29-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-7-methoxy-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140936035
24-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene
CID 140936043
3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
CID 144955821
3-[7-[4-[4-[4-[2'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-1-yl]-7-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 146343210
10-(4-Fluorophenyl)-3'-[3-(2-spiro[14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-ylquinolin-4-yl)phenyl]spiro[14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
CID 156227614
25-(4-Fluorophenyl)-4'-[3-[2-[4'-[7-(2-spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene]-25-ylquinazolin-4-yl)naphthalen-2-yl]spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene]-25-yl]quinolin-4-yl]phenyl]spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene]
CID 156227618
4-[3,5-Bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
CID 157173920
4-[4,6-Bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]-9-spiro[fluorene-9,9'-xanthene]-2-ylcarbazole;9-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-spiro[fluorene-9,9'-xanthene]-4-ylcarbazole;4-[4-[4-phenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-4-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 157266218
3-[8-[9-[4-(4-Dibenzofuran-4-ylphenyl)quinazolin-2-yl]carbazol-3-yl]dibenzofuran-1-yl]-9-phenylcarbazole;3-[8-[9-[4-(9,9-dimethylfluoren-4-yl)quinazolin-2-yl]carbazol-3-yl]dibenzofuran-1-yl]-9-phenylcarbazole;3-[8-[9-[4-(3-isocyanophenyl)quinazolin-2-yl]carbazol-3-yl]dibenzofuran-1-yl]-9-phenylcarbazole;3-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazole;3-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9-[4-[3-(3-phenylphenyl)phenyl]quinazolin-2-yl]carbazole;3-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]carbazole
CID 157399837
2-[3,5-Bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline;4-[3,5-bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2-fluorophenyl)benzo[h]quinazoline;4-[3,5-bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]benzo[h]quinazoline
CID 157492933
2-(2-fluoranthen-3-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine;4-[2'-(4-methylphenyl)-5-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-(6H-phenalen-2-yl)-6-spiro[fluorene-9,9'-thioxanthene]-2-ylpyrimidine;4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-yl-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 157597832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
The IUPAC name of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine (CID 159640647) is 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
The canonical SMILES for 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine is Cc1nc(-c2ccc(-c3cc(-c4ccc(OC(F)(F)F)cc4)cc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)nc(C)c1C.Cc1nc(-c2cccc(-n3c4ccccc4c4ccc5c(c43)C(C)(C)c3ccccc3-5)c2)nc(C)c1C.[C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4ccc(-c5nc(C)nc(C)c5C)cc4)ccc2-3)cc1.[C-]#[N+]c1ccc(-c2ccc3ccccc3c2-c2ccc(-c3nc(C)c(C)c(C)n3)cc2)cc1.
What is the InChIKey of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
The InChIKey is MQHSDVMEKXKLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O.C34H29N3.C33H24F6N2O2.C30H23N3/c1-27-28(2)47-29(3)48-44(27)32-15-13-30(14-16-32)33-19-23-36-37-24-20-34(31-17-21-35(46-4)22-18-31)26-41(37)45(40(36)25-33)38-9-5-7-11-42(38)49-43-12-8-6-10-39(43)45;1-20-21(2)35-33(36-22(20)3)23-11-10-12-24(19-23)37-30-16-9-7-14-26(30)28-18-17-27-25-13-6-8-15-29(25)34(4,5)31(27)32(28)37;1-19-20(2)40-31(41-21(19)3)25-6-4-22(5-7-25)26-16-27(23-8-12-29(13-9-23)42-32(34,35)36)18-28(17-26)24-10-14-30(15-11-24)43-33(37,38)39;1-19-20(2)32-30(33-21(19)3)25-11-9-24(10-12-25)29-27-8-6-5-7-22(27)15-18-28(29)23-13-16-26(31-4)17-14-23/h5-26H,1-3H3;6-19H,1-5H3;4-18H,1-3H3;5-18H,1-3H3.
What are the key properties of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine has a molecular weight of 2129.48 g/mol, XLogP of 37.87, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine is sourced from PubChem (CID 159640647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).