5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole

C59H32N4O2S — CID 155034973

IUPAC5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1cc2c(cc1-c1nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccccc34)n1)sc1ccc3ccccc3c12
InChIInChI=1S/C59H32N4O2S/c1-2-13-35-28-48-44(27-34(35)12-1)39-15-5-8-18-47(39)63(48)49-31-46-55(66-54-26-23-33-11-3-4-14-38(33)56(46)54)32-45(49)59-61-57(36-21-24-42-40-16-6-9-19-50(40)64-52(42)29-36)60-58(62-59)37-22-25-43-41-17-7-10-20-51(41)65-53(43)30-37/h1-32H
InChIKeyYMFJTIYGZUCACC-UHFFFAOYSA-N
MW861.00 g/mol
LogP16.44
Rot. Bonds4

About 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole

5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole (PubChem CID 155034973) has the molecular formula C59H32N4O2S and a molecular weight of 861.00 g/mol. Its IUPAC name is 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole
PubChem CID155034973
Molecular FormulaC59H32N4O2S
Molecular Weight861.00 g/mol
Exact Mass860.22
IUPAC Name5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1cc2c(cc1-c1nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccccc34)n1)sc1ccc3ccccc3c12
InChIInChI=1S/C59H32N4O2S/c1-2-13-35-28-48-44(27-34(35)12-1)39-15-5-8-18-47(39)63(48)49-31-46-55(66-54-26-23-33-11-3-4-14-38(33)56(46)54)32-45(49)59-61-57(36-21-24-42-40-16-6-9-19-50(40)64-52(42)29-36)60-58(62-59)37-22-25-43-41-17-7-10-20-51(41)65-53(43)30-37/h1-32H
InChIKeyYMFJTIYGZUCACC-UHFFFAOYSA-N
XLogP16.44
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.00
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 166700326
5-[3-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 167347352
5-[3-(4-naphthalen-1-yl-6-phenanthren-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 155037672
5-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 167347934
5-[9-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 167347585
5-[3-[4-dibenzofuran-2-yl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[b]carbazole
CID 155034514
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347497
12-[2-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700692
5-[2-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-3-yl]benzo[b]carbazole
CID 155035134
5-[3-[4-dibenzofuran-2-yl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347889
5-[1-(4-dibenzofuran-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 164714677
12-[3-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166699558

Frequently Asked Questions

What is the IUPAC name of 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole?
The IUPAC name of 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole (CID 155034973) is 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole?
The canonical SMILES for 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1cc2c(cc1-c1nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccccc34)n1)sc1ccc3ccccc3c12.
What is the InChIKey of 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole?
The InChIKey is YMFJTIYGZUCACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H32N4O2S/c1-2-13-35-28-48-44(27-34(35)12-1)39-15-5-8-18-47(39)63(48)49-31-46-55(66-54-26-23-33-11-3-4-14-38(33)56(46)54)32-45(49)59-61-57(36-21-24-42-40-16-6-9-19-50(40)64-52(42)29-36)60-58(62-59)37-22-25-43-41-17-7-10-20-51(41)65-53(43)30-37/h1-32H.
What are the key properties of 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole?
5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole has a molecular weight of 861.00 g/mol, XLogP of 16.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]benzo[b]carbazole is sourced from PubChem (CID 155034973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).