5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole

C55H32N4OS — CID 163676362

IUPAC5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5oc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C55H32N4OS/c1-2-13-33(14-3-1)34-17-12-18-37(27-34)53-56-54(38-25-26-51-44(29-38)41-20-8-11-24-50(41)61-51)58-55(57-53)45-31-39(32-49-52(45)42-21-7-10-23-48(42)60-49)59-46-22-9-6-19-40(46)43-28-35-15-4-5-16-36(35)30-47(43)59/h1-32H
InChIKeyJHAVSAWTPWKKHB-UHFFFAOYSA-N
MW796.96 g/mol
LogP15.06
Rot. Bonds5

About 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole

5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole (PubChem CID 163676362) has the molecular formula C55H32N4OS and a molecular weight of 796.96 g/mol. Its IUPAC name is 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
PubChem CID163676362
Molecular FormulaC55H32N4OS
Molecular Weight796.96 g/mol
Exact Mass796.23
IUPAC Name5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5oc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C55H32N4OS/c1-2-13-33(14-3-1)34-17-12-18-37(27-34)53-56-54(38-25-26-51-44(29-38)41-20-8-11-24-50(41)61-51)58-55(57-53)45-31-39(32-49-52(45)42-21-7-10-23-48(42)60-49)59-46-22-9-6-19-40(46)43-28-35-15-4-5-16-36(35)30-47(43)59/h1-32H
InChIKeyJHAVSAWTPWKKHB-UHFFFAOYSA-N
XLogP15.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.96
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole?
The IUPAC name of 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole (CID 163676362) is 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole?
The canonical SMILES for 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5oc6ccccc6c45)n3)c2)cc1.
What is the InChIKey of 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole?
The InChIKey is JHAVSAWTPWKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4OS/c1-2-13-33(14-3-1)34-17-12-18-37(27-34)53-56-54(38-25-26-51-44(29-38)41-20-8-11-24-50(41)61-51)58-55(57-53)45-31-39(32-49-52(45)42-21-7-10-23-48(42)60-49)59-46-22-9-6-19-40(46)43-28-35-15-4-5-16-36(35)30-47(43)59/h1-32H.
What are the key properties of 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole?
5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole has a molecular weight of 796.96 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole is sourced from PubChem (CID 163676362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).