11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane

C57H38N4S — CID 142570249

IUPAC11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane
SMILESCC.c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-n4c5c(-c6cccc7c6sc6ccc8ccccc8c67)cccc5c5ccc6ccccc6c54)n3)ccc2c1
InChIInChI=1S/C55H32N4S.C2H6/c1-3-15-37-31-39(25-23-33(37)11-1)53-56-54(40-26-24-34-12-2-4-16-38(34)32-40)58-55(57-53)59-50-42-18-8-6-14-36(42)27-29-45(50)43-19-9-20-44(51(43)59)46-21-10-22-47-49-41-17-7-5-13-35(41)28-30-48(49)60-52(46)47;1-2/h1-32H;1-2H3
InChIKeyVHCGTDRDKIKWCR-UHFFFAOYSA-N
MW811.03 g/mol
LogP15.98
Rot. Bonds4

About 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane

11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane (PubChem CID 142570249) has the molecular formula C57H38N4S and a molecular weight of 811.03 g/mol. Its IUPAC name is 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane.

Molecular Properties

Compound Name11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane
PubChem CID142570249
Molecular FormulaC57H38N4S
Molecular Weight811.03 g/mol
Exact Mass810.28
IUPAC Name11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane
SMILESCC.c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-n4c5c(-c6cccc7c6sc6ccc8ccccc8c67)cccc5c5ccc6ccccc6c54)n3)ccc2c1
InChIInChI=1S/C55H32N4S.C2H6/c1-3-15-37-31-39(25-23-33(37)11-1)53-56-54(40-26-24-34-12-2-4-16-38(34)32-40)58-55(57-53)59-50-42-18-8-6-14-36(42)27-29-45(50)43-19-9-20-44(51(43)59)46-21-10-22-47-49-41-17-7-5-13-35(41)28-30-48(49)60-52(46)47;1-2/h1-32H;1-2H3
InChIKeyVHCGTDRDKIKWCR-UHFFFAOYSA-N
XLogP15.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane
CID 142571144
9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole
CID 142570557
5-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-4-naphtho[2,1-b][1]benzothiol-8-ylbenzo[b]carbazole;ethane
CID 142570393
11-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-10-ylbenzo[a]carbazole
CID 142572075
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane
CID 142570766
8-dibenzothiophen-4-yl-7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 142570090
ethane;11-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-naphtho[2,1-b][1]benzofuran-8-ylbenzo[a]carbazole
CID 142570407
1-naphtho[2,1-b][1]benzothiol-8-yl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 142572060
10-dibenzofuran-1-yl-11-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[a]carbazole
CID 142569857
4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 142571837
2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 155040517
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-dibenzothiophen-1-ylbenzo[a]carbazole
CID 142570657

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane?
The IUPAC name of 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane (CID 142570249) is 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane.
What is the SMILES notation for 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane?
The canonical SMILES for 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane is CC.c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-n4c5c(-c6cccc7c6sc6ccc8ccccc8c67)cccc5c5ccc6ccccc6c54)n3)ccc2c1.
What is the InChIKey of 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane?
The InChIKey is VHCGTDRDKIKWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4S.C2H6/c1-3-15-37-31-39(25-23-33(37)11-1)53-56-54(40-26-24-34-12-2-4-16-38(34)32-40)58-55(57-53)59-50-42-18-8-6-14-36(42)27-29-45(50)43-19-9-20-44(51(43)59)46-21-10-22-47-49-41-17-7-5-13-35(41)28-30-48(49)60-52(46)47;1-2/h1-32H;1-2H3.
What are the key properties of 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane?
11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane has a molecular weight of 811.03 g/mol, XLogP of 15.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane is sourced from PubChem (CID 142570249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).