2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C49H36N4O — CID 167001548

IUPAC2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESCCCCc1ccc2c(c1)oc1cc(-c3ccc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4c3)ccc12
InChIInChI=1S/C49H36N4O/c1-2-3-13-32-22-25-41-42-27-24-36(31-46(42)54-45(41)28-32)35-23-26-40-39-20-10-11-21-43(39)53(44(40)30-35)38-19-12-18-37(29-38)49-51-47(33-14-6-4-7-15-33)50-48(52-49)34-16-8-5-9-17-34/h4-12,14-31H,2-3,13H2,1H3
InChIKeyQIRKJCHEUOMYCL-UHFFFAOYSA-N
MW696.85 g/mol
LogP12.88
Rot. Bonds8

About 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 167001548) has the molecular formula C49H36N4O and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
PubChem CID167001548
Molecular FormulaC49H36N4O
Molecular Weight696.85 g/mol
Exact Mass696.29
IUPAC Name2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESCCCCc1ccc2c(c1)oc1cc(-c3ccc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4c3)ccc12
InChIInChI=1S/C49H36N4O/c1-2-3-13-32-22-25-41-42-27-24-36(31-46(42)54-45(41)28-32)35-23-26-40-39-20-10-11-21-43(39)53(44(40)30-35)38-19-12-18-37(29-38)49-51-47(33-14-6-4-7-15-33)50-48(52-49)34-16-8-5-9-17-34/h4-12,14-31H,2-3,13H2,1H3
InChIKeyQIRKJCHEUOMYCL-UHFFFAOYSA-N
XLogP12.88
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-butyldibenzofuran-2-yl)-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 167001586
9-(3-dibenzofuran-3-ylphenyl)-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 171438053
9-(3-dibenzofuran-3-ylphenyl)-2-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 171437863
2-(7-butyldibenzofuran-2-yl)-9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 167001435
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-b]carbazole
CID 155006709
2-(7-butyldibenzofuran-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 167001587
3-dibenzofuran-3-yl-9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164998334
2-(8-butyldibenzofuran-3-yl)-9-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167001647
9-[3-[4-dibenzofuran-3-yl-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 149015024
2-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 139342798
9-[4,6-bis(2-dibenzofuran-3-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2-dibenzofuran-3-ylcarbazole;2-dibenzofuran-3-yl-9-[3-[4-(2-dibenzofuran-3-ylcarbazol-9-yl)-6-[3-(2-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 158600573
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 166009472

Frequently Asked Questions

What is the IUPAC name of 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The IUPAC name of 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 167001548) is 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.
What is the SMILES notation for 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The canonical SMILES for 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is CCCCc1ccc2c(c1)oc1cc(-c3ccc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4c3)ccc12.
What is the InChIKey of 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The InChIKey is QIRKJCHEUOMYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O/c1-2-3-13-32-22-25-41-42-27-24-36(31-46(42)54-45(41)28-32)35-23-26-40-39-20-10-11-21-43(39)53(44(40)30-35)38-19-12-18-37(29-38)49-51-47(33-14-6-4-7-15-33)50-48(52-49)34-16-8-5-9-17-34/h4-12,14-31H,2-3,13H2,1H3.
What are the key properties of 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 696.85 g/mol, XLogP of 12.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 167001548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).