2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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

C148H127F3N12 — CID 158432573

IUPAC2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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
SMILESCc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1.Cc1cc(C)c(-c2cc(-c3ccc4cc(-c5ccccc5)c5ccc(-c6cc(-c7c(C)cc(C)cc7C)nc(C(C)(C)C)n6)c6ccc3c4c56)nc(C(C)(C)C)n2)c(C)c1.Cc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1
InChIInChI=1S/C56H46N4.C56H54N4.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;1-31-24-33(3)49(34(4)25-31)47-29-45(57-53(59-47)55(7,8)9)39-19-18-38-28-44(37-16-14-13-15-17-37)43-21-20-40(42-23-22-41(39)51(38)52(42)43)46-30-48(60-54(58-46)56(10,11)12)50-35(5)26-32(2)27-36(50)6;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;13-30H,1-12H3;6-17H,1-5H3
InChIKeyHBVJTBWWKUPPGR-UHFFFAOYSA-N
MW2130.72 g/mol
LogP39.70
Rot. Bonds16

About 2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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 158432573) has the molecular formula C148H127F3N12 and a molecular weight of 2130.72 g/mol. Its IUPAC name is 2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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 CID158432573
Molecular FormulaC148H127F3N12
Molecular Weight2130.72 g/mol
Exact Mass2129.03
IUPAC Name2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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
SMILESCc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1.Cc1cc(C)c(-c2cc(-c3ccc4cc(-c5ccccc5)c5ccc(-c6cc(-c7c(C)cc(C)cc7C)nc(C(C)(C)C)n6)c6ccc3c4c56)nc(C(C)(C)C)n2)c(C)c1.Cc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1
InChIInChI=1S/C56H46N4.C56H54N4.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;1-31-24-33(3)49(34(4)25-31)47-29-45(57-53(59-47)55(7,8)9)39-19-18-38-28-44(37-16-14-13-15-17-37)43-21-20-40(42-23-22-41(39)51(38)52(42)43)46-30-48(60-54(58-46)56(10,11)12)50-35(5)26-32(2)27-36(50)6;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;13-30H,1-12H3;6-17H,1-5H3
InChIKeyHBVJTBWWKUPPGR-UHFFFAOYSA-N
XLogP39.70
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.72
LogP ≤ 539.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]pyrimidin-4-amine
CID 60167911
US10167270, Example 17
CID 124168021
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
2,7-Bis(di-2-pyridylfluoromethyl)-1,8-naphthyridine
CID 102367352
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
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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;oxolane
CID 139184536
Tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139240742
2-(4-Benzyl-2-phenylpyrimidin-5-yl)-4-(naphthalen-1-ylmethyl)pyrimidine-5-carbonitrile
CID 46845919
B3PyMPM
CID 58556437
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-methylpyrimidine
CID 67967165

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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 158432573) is 2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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 Cc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1.Cc1cc(C)c(-c2cc(-c3ccc4cc(-c5ccccc5)c5ccc(-c6cc(-c7c(C)cc(C)cc7C)nc(C(C)(C)C)n6)c6ccc3c4c56)nc(C(C)(C)C)n2)c(C)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-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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 HBVJTBWWKUPPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4.C56H54N4.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;1-31-24-33(3)49(34(4)25-31)47-29-45(57-53(59-47)55(7,8)9)39-19-18-38-28-44(37-16-14-13-15-17-37)43-21-20-40(42-23-22-41(39)51(38)52(42)43)46-30-48(60-54(58-46)56(10,11)12)50-35(5)26-32(2)27-36(50)6;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;13-30H,1-12H3;6-17H,1-5H3.
What are the key properties of 2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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 2130.72 g/mol, XLogP of 39.70, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)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 158432573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).