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

C54H48N4O — CID 168808020

IUPAC8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1ccc(-c3ccc(-c4nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)cc12
InChIInChI=1S/C54H48N4O/c55-31-43-2-1-3-46-47-24-42(12-17-48(47)59-49(43)46)38-4-6-39(7-5-38)50-56-51(40-8-13-44(14-9-40)53-25-32-18-33(26-53)20-34(19-32)27-53)58-52(57-50)41-10-15-45(16-11-41)54-28-35-21-36(29-54)23-37(22-35)30-54/h1-17,24,32-37H,18-23,25-30H2
InChIKeyVEXHUDTYSCYVMM-UHFFFAOYSA-N
MW769.01 g/mol
LogP13.25
Rot. Bonds6

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

8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile (PubChem CID 168808020) has the molecular formula C54H48N4O and a molecular weight of 769.01 g/mol. Its IUPAC name is 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
PubChem CID168808020
Molecular FormulaC54H48N4O
Molecular Weight769.01 g/mol
Exact Mass768.38
IUPAC Name8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1ccc(-c3ccc(-c4nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)cc12
InChIInChI=1S/C54H48N4O/c55-31-43-2-1-3-46-47-24-42(12-17-48(47)59-49(43)46)38-4-6-39(7-5-38)50-56-51(40-8-13-44(14-9-40)53-25-32-18-33(26-53)20-34(19-32)27-53)58-52(57-50)41-10-15-45(16-11-41)54-28-35-21-36(29-54)23-37(22-35)30-54/h1-17,24,32-37H,18-23,25-30H2
InChIKeyVEXHUDTYSCYVMM-UHFFFAOYSA-N
XLogP13.25
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.01
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808257
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
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
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168808589
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
CID 168808515
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
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
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-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808089
9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
CID 168808359

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
The IUPAC name of 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile (CID 168808020) is 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile.
What is the SMILES notation for 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
The canonical SMILES for 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile is N#Cc1cccc2c1oc1ccc(-c3ccc(-c4nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)cc12.
What is the InChIKey of 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
The InChIKey is VEXHUDTYSCYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N4O/c55-31-43-2-1-3-46-47-24-42(12-17-48(47)59-49(43)46)38-4-6-39(7-5-38)50-56-51(40-8-13-44(14-9-40)53-25-32-18-33(26-53)20-34(19-32)27-53)58-52(57-50)41-10-15-45(16-11-41)54-28-35-21-36(29-54)23-37(22-35)30-54/h1-17,24,32-37H,18-23,25-30H2.
What are the key properties of 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile?
8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile has a molecular weight of 769.01 g/mol, XLogP of 13.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile is sourced from PubChem (CID 168808020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).