9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile

C50H37N5O — CID 168808359

IUPAC9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C50H37N5O/c51-29-30-12-21-44-42(25-30)38-6-1-3-10-43(38)55(44)37-19-15-35(16-20-37)48-52-47(34-13-17-36(18-14-34)50-26-31-22-32(27-50)24-33(23-31)28-50)53-49(54-48)41-9-5-8-40-39-7-2-4-11-45(39)56-46(40)41/h1-21,25,31-33H,22-24,26-28H2
InChIKeyIKYSYIHRDRHPNI-UHFFFAOYSA-N
MW723.88 g/mol
LogP12.21
Rot. Bonds5

About 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile

9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 168808359) has the molecular formula C50H37N5O and a molecular weight of 723.88 g/mol. Its IUPAC name is 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
PubChem CID168808359
Molecular FormulaC50H37N5O
Molecular Weight723.88 g/mol
Exact Mass723.30
IUPAC Name9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C50H37N5O/c51-29-30-12-21-44-42(25-30)38-6-1-3-10-43(38)55(44)37-19-15-35(16-20-37)48-52-47(34-13-17-36(18-14-34)50-26-31-22-32(27-50)24-33(23-31)28-50)53-49(54-48)41-9-5-8-40-39-7-2-4-11-45(39)56-46(40)41/h1-21,25,31-33H,22-24,26-28H2
InChIKeyIKYSYIHRDRHPNI-UHFFFAOYSA-N
XLogP12.21
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
CID 168808492
2-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole
CID 169055103
7-dibenzofuran-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580279
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168808589
9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
CID 171574338
3-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 126580295
2-(1-adamantyl)-7-[4-(8-deuteriodibenzofuran-4-yl)-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054812
7-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580289
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
9-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170534619
3-[4-[2-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170218146
9-[4-(4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 170534356

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile (CID 168808359) is 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile?
The InChIKey is IKYSYIHRDRHPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N5O/c51-29-30-12-21-44-42(25-30)38-6-1-3-10-43(38)55(44)37-19-15-35(16-20-37)48-52-47(34-13-17-36(18-14-34)50-26-31-22-32(27-50)24-33(23-31)28-50)53-49(54-48)41-9-5-8-40-39-7-2-4-11-45(39)56-46(40)41/h1-21,25,31-33H,22-24,26-28H2.
What are the key properties of 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile?
9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 723.88 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 168808359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).