7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile

C44H34N4O — CID 168808515

IUPAC7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
SMILESN#Cc1ccc2oc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)n5)c4)ccc3c2c1
InChIInChI=1S/C44H34N4O/c45-26-27-9-16-39-38(20-27)37-15-12-34(22-40(37)49-39)33-7-4-8-35(21-33)43-47-41(31-5-2-1-3-6-31)46-42(48-43)32-10-13-36(14-11-32)44-23-28-17-29(24-44)19-30(18-28)25-44/h1-16,20-22,28-30H,17-19,23-25H2
InChIKeyJTNMQXKZBIGCKI-UHFFFAOYSA-N
MW634.78 g/mol
LogP10.78
Rot. Bonds5

About 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile

7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile (PubChem CID 168808515) has the molecular formula C44H34N4O and a molecular weight of 634.78 g/mol. Its IUPAC name is 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
PubChem CID168808515
Molecular FormulaC44H34N4O
Molecular Weight634.78 g/mol
Exact Mass634.27
IUPAC Name7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
SMILESN#Cc1ccc2oc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)n5)c4)ccc3c2c1
InChIInChI=1S/C44H34N4O/c45-26-27-9-16-39-38(20-27)37-15-12-34(22-40(37)49-39)33-7-4-8-35(21-33)43-47-41(31-5-2-1-3-6-31)46-42(48-43)32-10-13-36(14-11-32)44-23-28-17-29(24-44)19-30(18-28)25-44/h1-16,20-22,28-30H,17-19,23-25H2
InChIKeyJTNMQXKZBIGCKI-UHFFFAOYSA-N
XLogP10.78
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982
3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808089
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054
4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808424
7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 174078140
8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile
CID 168808081
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 168808563
4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile
CID 168808155
3-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077800
3-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807933
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 139522762

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile?
The IUPAC name of 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile (CID 168808515) is 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile.
What is the SMILES notation for 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile?
The canonical SMILES for 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile is N#Cc1ccc2oc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)n5)c4)ccc3c2c1.
What is the InChIKey of 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile?
The InChIKey is JTNMQXKZBIGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4O/c45-26-27-9-16-39-38(20-27)37-15-12-34(22-40(37)49-39)33-7-4-8-35(21-33)43-47-41(31-5-2-1-3-6-31)46-42(48-43)32-10-13-36(14-11-32)44-23-28-17-29(24-44)19-30(18-28)25-44/h1-16,20-22,28-30H,17-19,23-25H2.
What are the key properties of 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile?
7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile has a molecular weight of 634.78 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile is sourced from PubChem (CID 168808515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).