8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile

C50H38N4O — CID 168808257

IUPAC8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)cc12
InChIInChI=1S/C50H38N4O/c51-30-39-9-6-12-42-44-26-38(19-22-45(44)55-46(39)42)34-13-15-37(16-14-34)48-52-47(36-7-2-1-3-8-36)53-49(54-48)43-11-5-4-10-41(43)35-17-20-40(21-18-35)50-27-31-23-32(28-50)25-33(24-31)29-50/h1-22,26,31-33H,23-25,27-29H2
InChIKeyCUIHYBIHXURDOF-UHFFFAOYSA-N
MW710.88 g/mol
LogP12.45
Rot. Bonds6

About 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile

8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile (PubChem CID 168808257) has the molecular formula C50H38N4O and a molecular weight of 710.88 g/mol. Its IUPAC name is 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
PubChem CID168808257
Molecular FormulaC50H38N4O
Molecular Weight710.88 g/mol
Exact Mass710.30
IUPAC Name8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)cc12
InChIInChI=1S/C50H38N4O/c51-30-39-9-6-12-42-44-26-38(19-22-45(44)55-46(39)42)34-13-15-37(16-14-34)48-52-47(36-7-2-1-3-8-36)53-49(54-48)43-11-5-4-10-41(43)35-17-20-40(21-18-35)50-27-31-23-32(28-50)25-33(24-31)29-50/h1-22,26,31-33H,23-25,27-29H2
InChIKeyCUIHYBIHXURDOF-UHFFFAOYSA-N
XLogP12.45
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808020
8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile
CID 174078764
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168808589
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
6-[6-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-4-[4-[4-[(3S,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzofuran-2-carbonitrile
CID 174078954
7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
CID 169054639
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
The IUPAC name of 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile (CID 168808257) is 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile.
What is the SMILES notation for 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
The canonical SMILES for 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile is N#Cc1cccc2c1oc1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)cc12.
What is the InChIKey of 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
The InChIKey is CUIHYBIHXURDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4O/c51-30-39-9-6-12-42-44-26-38(19-22-45(44)55-46(39)42)34-13-15-37(16-14-34)48-52-47(36-7-2-1-3-8-36)53-49(54-48)43-11-5-4-10-41(43)35-17-20-40(21-18-35)50-27-31-23-32(28-50)25-33(24-31)29-50/h1-22,26,31-33H,23-25,27-29H2.
What are the key properties of 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile has a molecular weight of 710.88 g/mol, XLogP of 12.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile is sourced from PubChem (CID 168808257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).