3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile

C46H33N5O — CID 145085605

IUPAC3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
SMILESN#Cc1cccc(C2NC(c3ccccc3)NC(c3ccc(-n4c5ccccc5c5ccc(-c6cccc7c6oc6ccccc67)cc54)cc3)N2)c1
InChIInChI=1S/C46H33N5O/c47-28-29-10-8-13-33(26-29)46-49-44(30-11-2-1-3-12-30)48-45(50-46)31-20-23-34(24-21-31)51-40-18-6-4-14-36(40)37-25-22-32(27-41(37)51)35-16-9-17-39-38-15-5-7-19-42(38)52-43(35)39/h1-27,44-46,48-50H
InChIKeyMVKPCOXUVKCANH-UHFFFAOYSA-N
MW671.80 g/mol
LogP10.40
Rot. Bonds5

About 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile

3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile (PubChem CID 145085605) has the molecular formula C46H33N5O and a molecular weight of 671.80 g/mol. Its IUPAC name is 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
PubChem CID145085605
Molecular FormulaC46H33N5O
Molecular Weight671.80 g/mol
Exact Mass671.27
IUPAC Name3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
SMILESN#Cc1cccc(C2NC(c3ccccc3)NC(c3ccc(-n4c5ccccc5c5ccc(-c6cccc7c6oc6ccccc67)cc54)cc3)N2)c1
InChIInChI=1S/C46H33N5O/c47-28-29-10-8-13-33(26-29)46-49-44(30-11-2-1-3-12-30)48-45(50-46)31-20-23-34(24-21-31)51-40-18-6-4-14-36(40)37-25-22-32(27-41(37)51)35-16-9-17-39-38-15-5-7-19-42(38)52-43(35)39/h1-27,44-46,48-50H
InChIKeyMVKPCOXUVKCANH-UHFFFAOYSA-N
XLogP10.40
TPSA77.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[4-(7-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile
CID 129087220
3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile
CID 146704842
7-dibenzofuran-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580279
2,7-di(dibenzofuran-4-yl)-9-(4-phenylphenyl)carbazole
CID 139496633
3-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 126580295
9-[6-[8-(4,6-diphenyl-1,3,5-triazinan-2-yl)dibenzofuran-1-yl]dibenzofuran-3-yl]carbazole
CID 163467703
2-[9-[3-(3-dibenzofuran-4-ylphenyl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 166509994
3-[9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 155232627
3-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile;2-dibenzofuran-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 160766797
2-dibenzofuran-4-yl-9-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466987
11-(4-dibenzofuran-4-ylphenyl)-3,5-diphenylindolo[3,2-b]carbazole
CID 126580169
7-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580289

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
The IUPAC name of 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile (CID 145085605) is 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile is N#Cc1cccc(C2NC(c3ccccc3)NC(c3ccc(-n4c5ccccc5c5ccc(-c6cccc7c6oc6ccccc67)cc54)cc3)N2)c1.
What is the InChIKey of 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
The InChIKey is MVKPCOXUVKCANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5O/c47-28-29-10-8-13-33(26-29)46-49-44(30-11-2-1-3-12-30)48-45(50-46)31-20-23-34(24-21-31)51-40-18-6-4-14-36(40)37-25-22-32(27-41(37)51)35-16-9-17-39-38-15-5-7-19-42(38)52-43(35)39/h1-27,44-46,48-50H.
What are the key properties of 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile has a molecular weight of 671.80 g/mol, XLogP of 10.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile is sourced from PubChem (CID 145085605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).