2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine

C147H139N13 — CID 158943145

IUPAC2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(-c2cc3ccc4c(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)cc(c2)c3c54)n1.Cc1cc(-c2cc(-c3ccc4ccccc4c3)c3ccc4c(-c5c(C)cncc5C)cc(-c5c(C)cncc5C)c5ccc2c3c54)cc(C)n1.Cc1ccnc(C)c1-c1cc(-c2cccc(-c3ccccc3)c2)c2ccc3c(-c4c(C)ccnc4C)cc(-c4c(C)ccnc4C)c4ccc1c2c34
InChIInChI=1S/C51H63N7.C49H39N3.C47H37N3/c1-46(2,3)35-26-36(47(4,5)6)53-41(52-35)30-23-28-19-20-31-33(42-56-44(50(13,14)15)58-45(57-42)51(16,17)18)22-21-32-34(25-29(24-30)39(28)40(31)32)43-54-37(48(7,8)9)27-38(55-43)49(10,11)12;1-28-19-22-50-31(4)45(28)42-26-41(36-14-10-13-35(25-36)34-11-8-7-9-12-34)37-15-16-39-43(46-29(2)20-23-51-32(46)5)27-44(47-30(3)21-24-52-33(47)6)40-18-17-38(42)48(37)49(39)40;1-26-22-48-23-27(2)44(26)42-21-43(45-28(3)24-49-25-29(45)4)39-16-14-37-41(35-17-30(5)50-31(6)18-35)20-40(36-13-15-38(42)47(39)46(36)37)34-12-11-32-9-7-8-10-33(32)19-34/h19-27H,1-18H3;7-27H,1-6H3;7-25H,1-6H3
InChIKeyJKMRPYRRYCRQOE-UHFFFAOYSA-N
MW2087.82 g/mol
LogP38.53
Rot. Bonds12

About 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine

2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine (PubChem CID 158943145) has the molecular formula C147H139N13 and a molecular weight of 2087.82 g/mol. Its IUPAC name is 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine.

Molecular Properties

Compound Name2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine
PubChem CID158943145
Molecular FormulaC147H139N13
Molecular Weight2087.82 g/mol
Exact Mass2086.13
IUPAC Name2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(-c2cc3ccc4c(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)cc(c2)c3c54)n1.Cc1cc(-c2cc(-c3ccc4ccccc4c3)c3ccc4c(-c5c(C)cncc5C)cc(-c5c(C)cncc5C)c5ccc2c3c54)cc(C)n1.Cc1ccnc(C)c1-c1cc(-c2cccc(-c3ccccc3)c2)c2ccc3c(-c4c(C)ccnc4C)cc(-c4c(C)ccnc4C)c4ccc1c2c34
InChIInChI=1S/C51H63N7.C49H39N3.C47H37N3/c1-46(2,3)35-26-36(47(4,5)6)53-41(52-35)30-23-28-19-20-31-33(42-56-44(50(13,14)15)58-45(57-42)51(16,17)18)22-21-32-34(25-29(24-30)39(28)40(31)32)43-54-37(48(7,8)9)27-38(55-43)49(10,11)12;1-28-19-22-50-31(4)45(28)42-26-41(36-14-10-13-35(25-36)34-11-8-7-9-12-34)37-15-16-39-43(46-29(2)20-23-51-32(46)5)27-44(47-30(3)21-24-52-33(47)6)40-18-17-38(42)48(37)49(39)40;1-26-22-48-23-27(2)44(26)42-21-43(45-28(3)24-49-25-29(45)4)39-16-14-37-41(35-17-30(5)50-31(6)18-35)20-40(36-13-15-38(42)47(39)46(36)37)34-12-11-32-9-7-8-10-33(32)19-34/h19-27H,1-18H3;7-27H,1-6H3;7-25H,1-6H3
InChIKeyJKMRPYRRYCRQOE-UHFFFAOYSA-N
XLogP38.53
TPSA167.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002087.82
LogP ≤ 538.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine with MolForge

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Related Compounds

1,6-dinaphthalen-2-yl-3,8-bis(3-phenylphenyl)pyrene
CID 59391099
2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 155658951
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813
2-[3,8-bis(2,6-dimethyl-4-pyridinyl)-6-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine;4-[3,6-bis(2,6-dimethyl-4-pyridinyl)-8-(2,4,6-trimethylphenyl)pyren-1-yl]-2,6-dimethylpyridine;[4-[3-[4,6-bis(2-methylbutan-2-yl)-1,3,5-triazin-2-yl]-6,8-bis(2-methyl-4-trimethylsilylphenyl)pyren-1-yl]-3-methylphenyl]-trimethylsilane;4,6-ditert-butyl-2-[7-(3,6-dimethyl-2-pyridinyl)-3,5-diphenylpyren-1-yl]pyrimidine;[8-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-dimethyl-phenylsilane
CID 160997211
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(3-phenylphenyl)pyrene;1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(4-phenylphenyl)pyrene;1,6-dinaphthalen-2-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 157103294
2-[4-[3-(3-methyl-4-pyridinyl)phenyl]phenyl]-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146587201
2-tert-butyl-4-naphthalen-1-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113268
4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine
CID 90293300
2-[4-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 174244175
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
2-tert-butyl-4-[3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 176842995
2-tert-butyl-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 176647044

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine?
The IUPAC name of 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine (CID 158943145) is 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine.
What is the SMILES notation for 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine?
The canonical SMILES for 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine is CC(C)(C)c1cc(C(C)(C)C)nc(-c2cc3ccc4c(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)cc(c2)c3c54)n1.Cc1cc(-c2cc(-c3ccc4ccccc4c3)c3ccc4c(-c5c(C)cncc5C)cc(-c5c(C)cncc5C)c5ccc2c3c54)cc(C)n1.Cc1ccnc(C)c1-c1cc(-c2cccc(-c3ccccc3)c2)c2ccc3c(-c4c(C)ccnc4C)cc(-c4c(C)ccnc4C)c4ccc1c2c34.
What is the InChIKey of 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine?
The InChIKey is JKMRPYRRYCRQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N7.C49H39N3.C47H37N3/c1-46(2,3)35-26-36(47(4,5)6)53-41(52-35)30-23-28-19-20-31-33(42-56-44(50(13,14)15)58-45(57-42)51(16,17)18)22-21-32-34(25-29(24-30)39(28)40(31)32)43-54-37(48(7,8)9)27-38(55-43)49(10,11)12;1-28-19-22-50-31(4)45(28)42-26-41(36-14-10-13-35(25-36)34-11-8-7-9-12-34)37-15-16-39-43(46-29(2)20-23-51-32(46)5)27-44(47-30(3)21-24-52-33(47)6)40-18-17-38(42)48(37)49(39)40;1-26-22-48-23-27(2)44(26)42-21-43(45-28(3)24-49-25-29(45)4)39-16-14-37-41(35-17-30(5)50-31(6)18-35)20-40(36-13-15-38(42)47(39)46(36)37)34-12-11-32-9-7-8-10-33(32)19-34/h19-27H,1-18H3;7-27H,1-6H3;7-25H,1-6H3.
What are the key properties of 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine?
2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine has a molecular weight of 2087.82 g/mol, XLogP of 38.53, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(4,6-ditert-butylpyrimidin-2-yl)pyren-1-yl]-4,6-ditert-butyl-1,3,5-triazine;4-[6,8-bis(3,5-dimethyl-4-pyridinyl)-3-naphthalen-2-ylpyren-1-yl]-2,6-dimethylpyridine;3-[3,6-bis(2,4-dimethyl-3-pyridinyl)-8-(3-phenylphenyl)pyren-1-yl]-2,4-dimethylpyridine is sourced from PubChem (CID 158943145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).