2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine

C182H169F3N16 — CID 159179483

IUPAC2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
SMILESCCCc1cc(-c2cnc(C(C)(C)C)nc2)c2ccc3c(-c4cnc(C(C)(C)C)nc4)cc(-c4cccc(C)c4)c4ccc1c2c34.CCc1ccc(-c2cc3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)c4ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)ccc2c5c34)cc1.Cc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1.Cc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1
InChIInChI=1S/C56H46N4.C48H54N4.C42H42N4.C36H27F3N4/c1-33(2)37-17-11-13-21-41(37)47-31-49(55-57-29-27-51(59-55)39-19-9-7-15-35(39)5)45-25-26-46-50(56-58-30-28-52(60-56)40-20-10-8-16-36(40)6)32-48(42-22-14-12-18-38(42)34(3)4)44-24-23-43(47)53(45)54(44)46;1-14-28-15-17-29(18-16-28)36-25-30-19-20-34(43-49-37(45(2,3)4)26-38(50-43)46(5,6)7)31-21-22-32-35(24-23-33(36)42(32)41(30)31)44-51-39(47(8,9)10)27-40(52-44)48(11,12)13;1-9-11-26-19-34(28-21-43-39(44-22-28)41(3,4)5)31-16-17-33-36(29-23-45-40(46-24-29)42(6,7)8)20-35(27-13-10-12-25(2)18-27)32-15-14-30(26)37(31)38(32)33;1-18-12-24(16-25(13-18)36(37,38)39)30-17-31(35-42-21(4)15-22(5)43-35)28-11-10-26-29(34-40-19(2)14-20(3)41-34)9-7-23-6-8-27(30)33(28)32(23)26/h7-34H,1-6H3;15-27H,14H2,1-13H3;10,12-24H,9,11H2,1-8H3;6-17H,1-5H3
InChIKeyKMRYQQQJRAMYBO-UHFFFAOYSA-N
MW2637.46 g/mol
LogP48.69
Rot. Bonds20

About 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine

2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine (PubChem CID 159179483) has the molecular formula C182H169F3N16 and a molecular weight of 2637.46 g/mol. Its IUPAC name is 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
PubChem CID159179483
Molecular FormulaC182H169F3N16
Molecular Weight2637.46 g/mol
Exact Mass2635.37
IUPAC Name2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
SMILESCCCc1cc(-c2cnc(C(C)(C)C)nc2)c2ccc3c(-c4cnc(C(C)(C)C)nc4)cc(-c4cccc(C)c4)c4ccc1c2c34.CCc1ccc(-c2cc3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)c4ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)ccc2c5c34)cc1.Cc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1.Cc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1
InChIInChI=1S/C56H46N4.C48H54N4.C42H42N4.C36H27F3N4/c1-33(2)37-17-11-13-21-41(37)47-31-49(55-57-29-27-51(59-55)39-19-9-7-15-35(39)5)45-25-26-46-50(56-58-30-28-52(60-56)40-20-10-8-16-36(40)6)32-48(42-22-14-12-18-38(42)34(3)4)44-24-23-43(47)53(45)54(44)46;1-14-28-15-17-29(18-16-28)36-25-30-19-20-34(43-49-37(45(2,3)4)26-38(50-43)46(5,6)7)31-21-22-32-35(24-23-33(36)42(32)41(30)31)44-51-39(47(8,9)10)27-40(52-44)48(11,12)13;1-9-11-26-19-34(28-21-43-39(44-22-28)41(3,4)5)31-16-17-33-36(29-23-45-40(46-24-29)42(6,7)8)20-35(27-13-10-12-25(2)18-27)32-15-14-30(26)37(31)38(32)33;1-18-12-24(16-25(13-18)36(37,38)39)30-17-31(35-42-21(4)15-22(5)43-35)28-11-10-26-29(34-40-19(2)14-20(3)41-34)9-7-23-6-8-27(30)33(28)32(23)26/h7-34H,1-6H3;15-27H,14H2,1-13H3;10,12-24H,9,11H2,1-8H3;6-17H,1-5H3
InChIKeyKMRYQQQJRAMYBO-UHFFFAOYSA-N
XLogP48.69
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002637.46
LogP ≤ 548.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine with MolForge

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Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;methyl sulfate
CID 168269041
7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 139091739
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)
CID 139184535
Tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139240742
B3PyMPM
CID 58556437
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-methylpyrimidine
CID 67967165
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-phenylpyrimidine
CID 89441393
2-Phenyl-4,6-bis(3,5-dipyridylphenyl)pyrimidine
CID 101791711
4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-(pyridin-3-yl)pyrimidine
CID 102345540
2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
4,5-Dipyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 3434059

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine (CID 159179483) is 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine is CCCc1cc(-c2cnc(C(C)(C)C)nc2)c2ccc3c(-c4cnc(C(C)(C)C)nc4)cc(-c4cccc(C)c4)c4ccc1c2c34.CCc1ccc(-c2cc3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)c4ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)ccc2c5c34)cc1.Cc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1.Cc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1.
What is the InChIKey of 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
The InChIKey is KMRYQQQJRAMYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4.C48H54N4.C42H42N4.C36H27F3N4/c1-33(2)37-17-11-13-21-41(37)47-31-49(55-57-29-27-51(59-55)39-19-9-7-15-35(39)5)45-25-26-46-50(56-58-30-28-52(60-56)40-20-10-8-16-36(40)6)32-48(42-22-14-12-18-38(42)34(3)4)44-24-23-43(47)53(45)54(44)46;1-14-28-15-17-29(18-16-28)36-25-30-19-20-34(43-49-37(45(2,3)4)26-38(50-43)46(5,6)7)31-21-22-32-35(24-23-33(36)42(32)41(30)31)44-51-39(47(8,9)10)27-40(52-44)48(11,12)13;1-9-11-26-19-34(28-21-43-39(44-22-28)41(3,4)5)31-16-17-33-36(29-23-45-40(46-24-29)42(6,7)8)20-35(27-13-10-12-25(2)18-27)32-15-14-30(26)37(31)38(32)33;1-18-12-24(16-25(13-18)36(37,38)39)30-17-31(35-42-21(4)15-22(5)43-35)28-11-10-26-29(34-40-19(2)14-20(3)41-34)9-7-23-6-8-27(30)33(28)32(23)26/h7-34H,1-6H3;15-27H,14H2,1-13H3;10,12-24H,9,11H2,1-8H3;6-17H,1-5H3.
What are the key properties of 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine has a molecular weight of 2637.46 g/mol, XLogP of 48.69, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine is sourced from PubChem (CID 159179483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).