9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

C96H60N8O2S2 — CID 163670157

IUPAC9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CC2c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6sc7ccccc7c56)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21.C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C51H32N4OS.C45H28N4OS/c1-3-12-31(13-4-1)32-22-24-33(25-23-32)49-52-50(54-51(53-49)39-18-11-21-45-46(39)38-17-8-10-20-44(38)57-45)34-26-29-43-40(30-34)36-27-28-42-47(48(36)56-43)37-16-7-9-19-41(37)55(42)35-14-5-2-6-15-35;1-3-12-27(13-4-1)43-46-44(48-45(47-43)33-18-11-21-39-40(33)32-17-8-10-20-38(32)51-39)28-22-25-37-34(26-28)30-23-24-36-41(42(30)50-37)31-16-7-9-19-35(31)49(36)29-14-5-2-6-15-29/h1-30,36,48H;1-26,30,42H
InChIKeyJBVGGLYIEXZUDM-UHFFFAOYSA-N
MW1421.72 g/mol
LogP24.52
Rot. Bonds9

About 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 163670157) has the molecular formula C96H60N8O2S2 and a molecular weight of 1421.72 g/mol. Its IUPAC name is 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
PubChem CID163670157
Molecular FormulaC96H60N8O2S2
Molecular Weight1421.72 g/mol
Exact Mass1420.43
IUPAC Name9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CC2c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6sc7ccccc7c56)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21.C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C51H32N4OS.C45H28N4OS/c1-3-12-31(13-4-1)32-22-24-33(25-23-32)49-52-50(54-51(53-49)39-18-11-21-45-46(39)38-17-8-10-20-44(38)57-45)34-26-29-43-40(30-34)36-27-28-42-47(48(36)56-43)37-16-7-9-19-41(37)55(42)35-14-5-2-6-15-35;1-3-12-27(13-4-1)43-46-44(48-45(47-43)33-18-11-21-39-40(33)32-17-8-10-20-38(32)51-39)28-22-25-37-34(26-28)30-23-24-36-41(42(30)50-37)31-16-7-9-19-35(31)49(36)29-14-5-2-6-15-29/h1-30,36,48H;1-26,30,42H
InChIKeyJBVGGLYIEXZUDM-UHFFFAOYSA-N
XLogP24.52
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.72
LogP ≤ 524.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (CID 163670157) is 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is C1=CC2c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6sc7ccccc7c56)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21.C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21.
What is the InChIKey of 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
The InChIKey is JBVGGLYIEXZUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4OS.C45H28N4OS/c1-3-12-31(13-4-1)32-22-24-33(25-23-32)49-52-50(54-51(53-49)39-18-11-21-45-46(39)38-17-8-10-20-44(38)57-45)34-26-29-43-40(30-34)36-27-28-42-47(48(36)56-43)37-16-7-9-19-41(37)55(42)35-14-5-2-6-15-35;1-3-12-27(13-4-1)43-46-44(48-45(47-43)33-18-11-21-39-40(33)32-17-8-10-20-38(32)51-39)28-22-25-37-34(26-28)30-23-24-36-41(42(30)50-37)31-16-7-9-19-35(31)49(36)29-14-5-2-6-15-29/h1-30,36,48H;1-26,30,42H.
What are the key properties of 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1421.72 g/mol, XLogP of 24.52, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 163670157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).