1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine

C296H211N3O3S — CID 158532659

IUPAC1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine
SMILESCCC(C)c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1.CCCCC(CC)COc1ccc2ccc3c(-c4cc(-c5ccc6ccc7c(OCC(CC)CCCC)ccc8ccc5c6c87)cc(-c5ccc6ccc7c(OCC(CC)CCCC)ccc8ccc5c6c87)c4)ccc4ccc1c2c43.Cc1c(-c2cccc3c2ccc2ccccc23)c(C)c(-c2cc3ccccc3c3ccccc23)c(C)c1-c1cccc2c1ccc1ccccc12.c1cc2ccc3ccc(-c4nc(-c5ccc6ccc7cccc8ccc5c6c78)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4sc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccc6ccc7cccc8ccc5c6c78)c4-c4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C78H78O3.C68H36S.C51H27N3.C51H36.C48H34/c1-7-13-16-49(10-4)46-79-70-40-28-55-22-34-64-61(31-19-52-25-37-67(70)76(55)73(52)64)58-43-59(62-32-20-53-26-38-68-71(80-47-50(11-5)17-14-8-2)41-29-56-23-35-65(62)74(53)77(56)68)45-60(44-58)63-33-21-54-27-39-69-72(81-48-51(12-6)18-15-9-3)42-30-57-24-36-66(63)75(54)78(57)69;1-5-37-13-17-45-25-31-51(49-29-21-41(9-1)57(37)61(45)49)65-66(52-32-26-46-18-14-38-6-2-10-42-22-30-50(52)62(46)58(38)42)68(56-36-28-48-20-16-40-8-4-12-44-24-34-54(56)64(48)60(40)44)69-67(65)55-35-27-47-19-15-39-7-3-11-43-23-33-53(55)63(47)59(39)43;1-4-28-10-13-34-19-25-40(37-22-16-31(7-1)43(28)46(34)37)49-52-50(41-26-20-35-14-11-29-5-2-8-32-17-23-38(41)47(35)44(29)32)54-51(53-49)42-27-21-36-15-12-30-6-3-9-33-18-24-39(42)48(36)45(30)33;1-31-49(46-24-12-22-41-37-17-7-4-14-34(37)26-28-44(41)46)32(2)51(48-30-36-16-6-9-19-39(36)40-20-10-11-21-43(40)48)33(3)50(31)47-25-13-23-42-38-18-8-5-15-35(38)27-29-45(42)47;1-3-29(2)30-10-12-31(13-11-30)38-26-39(41-22-18-36-16-14-32-6-4-8-34-20-24-43(41)47(36)45(32)34)28-40(27-38)42-23-19-37-17-15-33-7-5-9-35-21-25-44(42)48(37)46(33)35/h19-45,49-51H,7-18,46-48H2,1-6H3;1-36H;1-27H;4-30H,1-3H3;4-29H,3H2,1-2H3
InChIKeyHNOFNPYRTIXGAZ-UHFFFAOYSA-N
MW3890.03 g/mol
LogP85.26
Rot. Bonds39

About 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine

1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine (PubChem CID 158532659) has the molecular formula C296H211N3O3S and a molecular weight of 3890.03 g/mol. Its IUPAC name is 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine
PubChem CID158532659
Molecular FormulaC296H211N3O3S
Molecular Weight3890.03 g/mol
Exact Mass3886.62
IUPAC Name1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine
SMILESCCC(C)c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1.CCCCC(CC)COc1ccc2ccc3c(-c4cc(-c5ccc6ccc7c(OCC(CC)CCCC)ccc8ccc5c6c87)cc(-c5ccc6ccc7c(OCC(CC)CCCC)ccc8ccc5c6c87)c4)ccc4ccc1c2c43.Cc1c(-c2cccc3c2ccc2ccccc23)c(C)c(-c2cc3ccccc3c3ccccc23)c(C)c1-c1cccc2c1ccc1ccccc12.c1cc2ccc3ccc(-c4nc(-c5ccc6ccc7cccc8ccc5c6c78)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4sc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccc6ccc7cccc8ccc5c6c78)c4-c4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C78H78O3.C68H36S.C51H27N3.C51H36.C48H34/c1-7-13-16-49(10-4)46-79-70-40-28-55-22-34-64-61(31-19-52-25-37-67(70)76(55)73(52)64)58-43-59(62-32-20-53-26-38-68-71(80-47-50(11-5)17-14-8-2)41-29-56-23-35-65(62)74(53)77(56)68)45-60(44-58)63-33-21-54-27-39-69-72(81-48-51(12-6)18-15-9-3)42-30-57-24-36-66(63)75(54)78(57)69;1-5-37-13-17-45-25-31-51(49-29-21-41(9-1)57(37)61(45)49)65-66(52-32-26-46-18-14-38-6-2-10-42-22-30-50(52)62(46)58(38)42)68(56-36-28-48-20-16-40-8-4-12-44-24-34-54(56)64(48)60(40)44)69-67(65)55-35-27-47-19-15-39-7-3-11-43-23-33-53(55)63(47)59(39)43;1-4-28-10-13-34-19-25-40(37-22-16-31(7-1)43(28)46(34)37)49-52-50(41-26-20-35-14-11-29-5-2-8-32-17-23-38(41)47(35)44(29)32)54-51(53-49)42-27-21-36-15-12-30-6-3-9-33-18-24-39(42)48(36)45(30)33;1-31-49(46-24-12-22-41-37-17-7-4-14-34(37)26-28-44(41)46)32(2)51(48-30-36-16-6-9-19-39(36)40-20-10-11-21-43(40)48)33(3)50(31)47-25-13-23-42-38-18-8-5-15-35(38)27-29-45(42)47;1-3-29(2)30-10-12-31(13-11-30)38-26-39(41-22-18-36-16-14-32-6-4-8-34-20-24-43(41)47(36)45(32)34)28-40(27-38)42-23-19-37-17-15-33-7-5-9-35-21-25-44(42)48(37)46(33)35/h19-45,49-51H,7-18,46-48H2,1-6H3;1-36H;1-27H;4-30H,1-3H3;4-29H,3H2,1-2H3
InChIKeyHNOFNPYRTIXGAZ-UHFFFAOYSA-N
XLogP85.26
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms303
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003890.03
LogP ≤ 585.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine with MolForge

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Related Compounds

9,10-bis[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[3,5-di(anthracen-9-yl)phenyl]anthracene;9-[2,5-dimethyl-3,4,6-tri(phenanthren-9-yl)phenyl]phenanthrene;3,4-di(pyren-1-yl)-2,5-di(pyren-2-yl)thiophene;9-[2,4,5-tri(phenanthren-9-yl)phenyl]phenanthrene;2,4,6-tri(phenanthren-9-yl)-1,3,5-triazine;2,4,6-tri(pyren-1-yl)-1,3,5-triazine
CID 161247177
2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-dodecoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexoxy)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
CID 165067142
2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
CID 164970896
2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
CID 165036271
2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
CID 165071742
2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
CID 165030852
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
2-[4,6-bis(4-hexoxynaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 159852264
1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
CID 58322883
2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol
CID 164768873
5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
CID 165109043
2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
CID 164988597

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine?
The IUPAC name of 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine (CID 158532659) is 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine.
What is the SMILES notation for 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine?
The canonical SMILES for 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine is CCC(C)c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1.CCCCC(CC)COc1ccc2ccc3c(-c4cc(-c5ccc6ccc7c(OCC(CC)CCCC)ccc8ccc5c6c87)cc(-c5ccc6ccc7c(OCC(CC)CCCC)ccc8ccc5c6c87)c4)ccc4ccc1c2c43.Cc1c(-c2cccc3c2ccc2ccccc23)c(C)c(-c2cc3ccccc3c3ccccc23)c(C)c1-c1cccc2c1ccc1ccccc12.c1cc2ccc3ccc(-c4nc(-c5ccc6ccc7cccc8ccc5c6c78)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4sc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccc6ccc7cccc8ccc5c6c78)c4-c4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34.
What is the InChIKey of 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine?
The InChIKey is HNOFNPYRTIXGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78O3.C68H36S.C51H27N3.C51H36.C48H34/c1-7-13-16-49(10-4)46-79-70-40-28-55-22-34-64-61(31-19-52-25-37-67(70)76(55)73(52)64)58-43-59(62-32-20-53-26-38-68-71(80-47-50(11-5)17-14-8-2)41-29-56-23-35-65(62)74(53)77(56)68)45-60(44-58)63-33-21-54-27-39-69-72(81-48-51(12-6)18-15-9-3)42-30-57-24-36-66(63)75(54)78(57)69;1-5-37-13-17-45-25-31-51(49-29-21-41(9-1)57(37)61(45)49)65-66(52-32-26-46-18-14-38-6-2-10-42-22-30-50(52)62(46)58(38)42)68(56-36-28-48-20-16-40-8-4-12-44-24-34-54(56)64(48)60(40)44)69-67(65)55-35-27-47-19-15-39-7-3-11-43-23-33-53(55)63(47)59(39)43;1-4-28-10-13-34-19-25-40(37-22-16-31(7-1)43(28)46(34)37)49-52-50(41-26-20-35-14-11-29-5-2-8-32-17-23-38(41)47(35)44(29)32)54-51(53-49)42-27-21-36-15-12-30-6-3-9-33-18-24-39(42)48(36)45(30)33;1-31-49(46-24-12-22-41-37-17-7-4-14-34(37)26-28-44(41)46)32(2)51(48-30-36-16-6-9-19-39(36)40-20-10-11-21-43(40)48)33(3)50(31)47-25-13-23-42-38-18-8-5-15-35(38)27-29-45(42)47;1-3-29(2)30-10-12-31(13-11-30)38-26-39(41-22-18-36-16-14-32-6-4-8-34-20-24-43(41)47(36)45(32)34)28-40(27-38)42-23-19-37-17-15-33-7-5-9-35-21-25-44(42)48(37)46(33)35/h19-45,49-51H,7-18,46-48H2,1-6H3;1-36H;1-27H;4-30H,1-3H3;4-29H,3H2,1-2H3.
What are the key properties of 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine?
1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine has a molecular weight of 3890.03 g/mol, XLogP of 85.26, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[6-(2-ethylhexoxy)pyren-1-yl]phenyl]-6-(2-ethylhexoxy)pyrene;1-[3-(4-butan-2-ylphenyl)-5-pyren-1-ylphenyl]pyrene;2,3,4,5-tetra(pyren-1-yl)thiophene;1-(2,4,6-trimethyl-3-phenanthren-1-yl-5-phenanthren-9-ylphenyl)phenanthrene;2,4,6-tri(pyren-1-yl)-1,3,5-triazine is sourced from PubChem (CID 158532659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).