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

C48H36N4O — CID 168808589

IUPAC4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)c2ccccc12
InChIInChI=1S/C48H36N4O/c49-28-35-18-21-38(39-7-2-1-6-37(35)39)32-12-14-33(15-13-32)45-50-46(34-16-19-36(20-17-34)48-25-29-22-30(26-48)24-31(23-29)27-48)52-47(51-45)42-10-5-9-41-40-8-3-4-11-43(40)53-44(41)42/h1-21,29-31H,22-27H2
InChIKeyKTIAKUYSTIXLFZ-UHFFFAOYSA-N
MW684.84 g/mol
LogP11.93
Rot. Bonds5

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

4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile (PubChem CID 168808589) has the molecular formula C48H36N4O and a molecular weight of 684.84 g/mol. Its IUPAC name is 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
PubChem CID168808589
Molecular FormulaC48H36N4O
Molecular Weight684.84 g/mol
Exact Mass684.29
IUPAC Name4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)c2ccccc12
InChIInChI=1S/C48H36N4O/c49-28-35-18-21-38(39-7-2-1-6-37(35)39)32-12-14-33(15-13-32)45-50-46(34-16-19-36(20-17-34)48-25-29-22-30(26-48)24-31(23-29)27-48)52-47(51-45)42-10-5-9-41-40-8-3-4-11-43(40)53-44(41)42/h1-21,29-31H,22-27H2
InChIKeyKTIAKUYSTIXLFZ-UHFFFAOYSA-N
XLogP11.93
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 511.93
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
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 169054853
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 174077836
9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
CID 168808359
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808020
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
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
2-[4-[4-(1-adamantyl)phenyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-(4-fluorophenyl)-1,3,5-triazine
CID 169054912
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
2-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole
CID 169055103

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile (CID 168808589) is 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)c2ccccc12.
What is the InChIKey of 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile?
The InChIKey is KTIAKUYSTIXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O/c49-28-35-18-21-38(39-7-2-1-6-37(35)39)32-12-14-33(15-13-32)45-50-46(34-16-19-36(20-17-34)48-25-29-22-30(26-48)24-31(23-29)27-48)52-47(51-45)42-10-5-9-41-40-8-3-4-11-43(40)53-44(41)42/h1-21,29-31H,22-27H2.
What are the key properties of 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile?
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile has a molecular weight of 684.84 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 168808589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).