2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C51H37N9 — CID 169296997

IUPAC2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESCc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)nc7C)n6)cc5)c(C#N)c4)cc3)n2)c(C)n1
InChIInChI=1S/C51H37N9/c1-31-15-26-43(33(3)53-31)50-57-46(37-11-7-5-8-12-37)55-48(59-50)39-21-17-35(18-22-39)41-25-28-45(42(29-41)30-52)36-19-23-40(24-20-36)49-56-47(38-13-9-6-10-14-38)58-51(60-49)44-27-16-32(2)54-34(44)4/h5-29H,1-4H3
InChIKeyVXBAPSYTYAKRGM-UHFFFAOYSA-N
MW775.92 g/mol
LogP11.29
Rot. Bonds8

About 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169296997) has the molecular formula C51H37N9 and a molecular weight of 775.92 g/mol. Its IUPAC name is 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID169296997
Molecular FormulaC51H37N9
Molecular Weight775.92 g/mol
Exact Mass775.32
IUPAC Name2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESCc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)nc7C)n6)cc5)c(C#N)c4)cc3)n2)c(C)n1
InChIInChI=1S/C51H37N9/c1-31-15-26-43(33(3)53-31)50-57-46(37-11-7-5-8-12-37)55-48(59-50)39-21-17-35(18-22-39)41-25-28-45(42(29-41)30-52)36-19-23-40(24-20-36)49-56-47(38-13-9-6-10-14-38)58-51(60-49)44-27-16-32(2)54-34(44)4/h5-29H,1-4H3
InChIKeyVXBAPSYTYAKRGM-UHFFFAOYSA-N
XLogP11.29
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzonitrile
CID 170299760
2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 159606604
2-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,6-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 164779744
2-(2,5-diphenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171052509
2-[3-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-[4-[4-(2,4,6-triphenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 170118120
7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile
CID 171421657
2-(2,6-dimethyl-3-pyridinyl)-4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 155773765
7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421680
2-[3-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,4-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,4-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-[4-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 164951309
4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
CID 169297433
2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 156513124
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169296997) is 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)nc7C)n6)cc5)c(C#N)c4)cc3)n2)c(C)n1.
What is the InChIKey of 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is VXBAPSYTYAKRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N9/c1-31-15-26-43(33(3)53-31)50-57-46(37-11-7-5-8-12-37)55-48(59-50)39-21-17-35(18-22-39)41-25-28-45(42(29-41)30-52)36-19-23-40(24-20-36)49-56-47(38-13-9-6-10-14-38)58-51(60-49)44-27-16-32(2)54-34(44)4/h5-29H,1-4H3.
What are the key properties of 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 775.92 g/mol, XLogP of 11.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169296997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).