bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile

C299H191N37 — CID 158956556

IUPACbis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)n2)cc1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)n2)c1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1
InChIInChI=1S/5C50H32N6.C49H31N7/c1-51-44-26-12-11-25-43(44)50-55-47(37-19-9-4-10-20-37)54-48(56-50)38-29-27-35(28-30-38)39-21-13-23-41(31-39)46-33-45(36-17-7-3-8-18-36)52-49(53-46)42-24-14-22-40(32-42)34-15-5-2-6-16-34;2*1-51-44-26-12-11-25-43(44)50-55-47(37-19-9-4-10-20-37)54-48(56-50)38-29-27-35(28-30-38)40-22-14-24-42(32-40)49-52-45(36-17-7-3-8-18-36)33-46(53-49)41-23-13-21-39(31-41)34-15-5-2-6-16-34;51-33-34-13-10-23-43(29-34)50-55-47(38-18-8-3-9-19-38)54-48(56-50)39-27-25-36(26-28-39)41-21-12-24-44(31-41)49-52-45(37-16-6-2-7-17-37)32-46(53-49)42-22-11-20-40(30-42)35-14-4-1-5-15-35;51-33-34-22-24-39(25-23-34)48-54-47(38-16-8-3-9-17-38)55-49(56-48)40-28-26-36(27-29-40)42-19-11-21-44(31-42)50-52-45(37-14-6-2-7-15-37)32-46(53-50)43-20-10-18-41(30-43)35-12-4-1-5-13-35;1-50-43-26-12-11-25-42(43)49-55-45(36-19-9-4-10-20-36)51-46(56-49)37-29-27-34(28-30-37)39-22-14-24-41(32-39)48-53-44(35-17-7-3-8-18-35)52-47(54-48)40-23-13-21-38(31-40)33-15-5-2-6-16-33/h3*2-33H;2*1-32H;2-32H
InChIKeyJMBOTHUSMNBPNL-UHFFFAOYSA-N
MW4302.08 g/mol
LogP73.33
Rot. Bonds48

About bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile

bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 158956556) has the molecular formula C299H191N37 and a molecular weight of 4302.08 g/mol. Its IUPAC name is bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Namebis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID158956556
Molecular FormulaC299H191N37
Molecular Weight4302.08 g/mol
Exact Mass4298.61
IUPAC Namebis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)n2)cc1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)n2)c1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1
InChIInChI=1S/5C50H32N6.C49H31N7/c1-51-44-26-12-11-25-43(44)50-55-47(37-19-9-4-10-20-37)54-48(56-50)38-29-27-35(28-30-38)39-21-13-23-41(31-39)46-33-45(36-17-7-3-8-18-36)52-49(53-46)42-24-14-22-40(32-42)34-15-5-2-6-16-34;2*1-51-44-26-12-11-25-43(44)50-55-47(37-19-9-4-10-20-37)54-48(56-50)38-29-27-35(28-30-38)40-22-14-24-42(32-40)49-52-45(36-17-7-3-8-18-36)33-46(53-49)41-23-13-21-39(31-41)34-15-5-2-6-16-34;51-33-34-13-10-23-43(29-34)50-55-47(38-18-8-3-9-19-38)54-48(56-50)39-27-25-36(26-28-39)41-21-12-24-44(31-41)49-52-45(37-16-6-2-7-17-37)32-46(53-49)42-22-11-20-40(30-42)35-14-4-1-5-15-35;51-33-34-22-24-39(25-23-34)48-54-47(38-16-8-3-9-17-38)55-49(56-48)40-28-26-36(27-29-40)42-19-11-21-44(31-42)50-52-45(37-14-6-2-7-15-37)32-46(53-50)43-20-10-18-41(30-43)35-12-4-1-5-13-35;1-50-43-26-12-11-25-42(43)49-55-45(36-19-9-4-10-20-36)51-46(56-49)37-29-27-34(28-30-37)39-22-14-24-41(32-39)48-53-44(35-17-7-3-8-18-35)52-47(54-48)40-23-13-21-38(31-40)33-15-5-2-6-16-33/h3*2-33H;2*1-32H;2-32H
InChIKeyJMBOTHUSMNBPNL-UHFFFAOYSA-N
XLogP73.33
TPSA464.61 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds48
Heavy Atoms336
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004302.08
LogP ≤ 573.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile with MolForge

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Related Compounds

4-[4-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;4-[4-phenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 162069097
2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 162069098
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;3-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;2-[4-[5-(2-isocyanophenyl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162237222
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 158728702
2,4-diphenyl-6-[4-(4-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile;bis(4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile);4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile;2-[4-[4-(2-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 160525789
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
2-[3-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;5-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzene-1,3-dicarbonitrile;5-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]benzene-1,3-dicarbonitrile;3-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]benzonitrile
CID 158961174
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 158956556) is bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)n2)cc1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)n2)c1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc2)n1.
What is the InChIKey of bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is JMBOTHUSMNBPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/5C50H32N6.C49H31N7/c1-51-44-26-12-11-25-43(44)50-55-47(37-19-9-4-10-20-37)54-48(56-50)38-29-27-35(28-30-38)39-21-13-23-41(31-39)46-33-45(36-17-7-3-8-18-36)52-49(53-46)42-24-14-22-40(32-42)34-15-5-2-6-16-34;2*1-51-44-26-12-11-25-43(44)50-55-47(37-19-9-4-10-20-37)54-48(56-50)38-29-27-35(28-30-38)40-22-14-24-42(32-40)49-52-45(36-17-7-3-8-18-36)33-46(53-49)41-23-13-21-39(31-41)34-15-5-2-6-16-34;51-33-34-13-10-23-43(29-34)50-55-47(38-18-8-3-9-19-38)54-48(56-50)39-27-25-36(26-28-39)41-21-12-24-44(31-41)49-52-45(37-16-6-2-7-17-37)32-46(53-49)42-22-11-20-40(30-42)35-14-4-1-5-15-35;51-33-34-22-24-39(25-23-34)48-54-47(38-16-8-3-9-17-38)55-49(56-48)40-28-26-36(27-29-40)42-19-11-21-44(31-42)50-52-45(37-14-6-2-7-15-37)32-46(53-50)43-20-10-18-41(30-43)35-12-4-1-5-13-35;1-50-43-26-12-11-25-42(43)49-55-45(36-19-9-4-10-20-36)51-46(56-49)37-29-27-34(28-30-37)39-22-14-24-41(32-39)48-53-44(35-17-7-3-8-18-35)52-47(54-48)40-23-13-21-38(31-40)33-15-5-2-6-16-33/h3*2-33H;2*1-32H;2-32H.
What are the key properties of bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 4302.08 g/mol, XLogP of 73.33, 48 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 158956556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).