3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole

C51H30N4OS — CID 163643740

IUPAC3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccc6c7ccccc7n(-c7ccccc7)c6c45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C51H30N4OS/c1-3-11-31(12-4-1)32-19-21-33(22-20-32)49-52-50(54-51(53-49)35-23-25-39-38-16-8-10-18-45(38)57-46(39)30-35)34-24-26-41-44(29-34)56-43-28-27-40-37-15-7-9-17-42(37)55(48(40)47(41)43)36-13-5-2-6-14-36/h1-30H
InChIKeyUSZFLGPDFSYUPR-UHFFFAOYSA-N
MW746.90 g/mol
LogP13.90
Rot. Bonds5

About 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole

3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 163643740) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
PubChem CID163643740
Molecular FormulaC51H30N4OS
Molecular Weight746.90 g/mol
Exact Mass746.21
IUPAC Name3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccc6c7ccccc7n(-c7ccccc7)c6c45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C51H30N4OS/c1-3-11-31(12-4-1)32-19-21-33(22-20-32)49-52-50(54-51(53-49)35-23-25-39-38-16-8-10-18-45(38)57-46(39)30-35)34-24-26-41-44(29-34)56-43-28-27-40-37-15-7-9-17-42(37)55(48(40)47(41)43)36-13-5-2-6-14-36/h1-30H
InChIKeyUSZFLGPDFSYUPR-UHFFFAOYSA-N
XLogP13.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole (CID 163643740) is 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccc6c7ccccc7n(-c7ccccc7)c6c45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The InChIKey is USZFLGPDFSYUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-3-11-31(12-4-1)32-19-21-33(22-20-32)49-52-50(54-51(53-49)35-23-25-39-38-16-8-10-18-45(38)57-46(39)30-35)34-24-26-41-44(29-34)56-43-28-27-40-37-15-7-9-17-42(37)55(48(40)47(41)43)36-13-5-2-6-14-36/h1-30H.
What are the key properties of 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?
3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole has a molecular weight of 746.90 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 163643740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).