4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile

C49H35N7 — CID 164938856

IUPAC4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C4(c5ccc(-c6ccnc7ccc(C#N)cc67)cc5)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C49H35N7/c50-27-30-1-6-36(7-2-30)46-54-47(37-8-3-31(28-51)4-9-37)56-48(55-46)38-12-16-40(17-13-38)49(41-22-33-21-34(24-41)25-42(49)23-33)39-14-10-35(11-15-39)43-19-20-53-45-18-5-32(29-52)26-44(43)45/h1-20,26,33-34,41-42H,21-25H2
InChIKeyDOVDJZGKAMGPDB-UHFFFAOYSA-N
MW721.87 g/mol
LogP10.45
Rot. Bonds6

About 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile

4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile (PubChem CID 164938856) has the molecular formula C49H35N7 and a molecular weight of 721.87 g/mol. Its IUPAC name is 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile
PubChem CID164938856
Molecular FormulaC49H35N7
Molecular Weight721.87 g/mol
Exact Mass721.30
IUPAC Name4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C4(c5ccc(-c6ccnc7ccc(C#N)cc67)cc5)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C49H35N7/c50-27-30-1-6-36(7-2-30)46-54-47(37-8-3-31(28-51)4-9-37)56-48(55-46)38-12-16-40(17-13-38)49(41-22-33-21-34(24-41)25-42(49)23-33)39-14-10-35(11-15-39)43-19-20-53-45-18-5-32(29-52)26-44(43)45/h1-20,26,33-34,41-42H,21-25H2
InChIKeyDOVDJZGKAMGPDB-UHFFFAOYSA-N
XLogP10.45
TPSA122.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.87
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
CID 164818624
2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile
CID 164818613
4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile
CID 164818654
4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile
CID 164818866
4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606
3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile
CID 164818583
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile
CID 156576640
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile
CID 156576577
7'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 176628662

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile?
The IUPAC name of 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile (CID 164938856) is 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile?
The canonical SMILES for 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile is N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C4(c5ccc(-c6ccnc7ccc(C#N)cc67)cc5)C5CC6CC(C5)CC4C6)cc3)n2)cc1.
What is the InChIKey of 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile?
The InChIKey is DOVDJZGKAMGPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N7/c50-27-30-1-6-36(7-2-30)46-54-47(37-8-3-31(28-51)4-9-37)56-48(55-46)38-12-16-40(17-13-38)49(41-22-33-21-34(24-41)25-42(49)23-33)39-14-10-35(11-15-39)43-19-20-53-45-18-5-32(29-52)26-44(43)45/h1-20,26,33-34,41-42H,21-25H2.
What are the key properties of 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile?
4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile has a molecular weight of 721.87 g/mol, XLogP of 10.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile is sourced from PubChem (CID 164938856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).