9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane

C58H42N4S — CID 142570766

IUPAC9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane
SMILESCCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5cccc(-c6cccc7c6sc6ccc8ccccc8c67)c54)n3)cc2)cc1
InChIInChI=1S/C55H34N4S.C3H8/c1-3-13-35(14-4-1)37-25-29-40(30-26-37)53-56-54(41-31-27-38(28-32-41)36-15-5-2-6-16-36)58-55(57-53)59-48-24-10-9-19-43(48)44-20-11-21-45(51(44)59)46-22-12-23-47-50-42-18-8-7-17-39(42)33-34-49(50)60-52(46)47;1-3-2/h1-34H;3H2,1-2H3
InChIKeyGIMCIENCHKZBIU-UHFFFAOYSA-N
MW827.07 g/mol
LogP16.24
Rot. Bonds6

About 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane

9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane (PubChem CID 142570766) has the molecular formula C58H42N4S and a molecular weight of 827.07 g/mol. Its IUPAC name is 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane.

Molecular Properties

Compound Name9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane
PubChem CID142570766
Molecular FormulaC58H42N4S
Molecular Weight827.07 g/mol
Exact Mass826.31
IUPAC Name9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane
SMILESCCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5cccc(-c6cccc7c6sc6ccc8ccccc8c67)c54)n3)cc2)cc1
InChIInChI=1S/C55H34N4S.C3H8/c1-3-13-35(14-4-1)37-25-29-40(30-26-37)53-56-54(41-31-27-38(28-32-41)36-15-5-2-6-16-36)58-55(57-53)59-48-24-10-9-19-43(48)44-20-11-21-45(51(44)59)46-22-12-23-47-50-42-18-8-7-17-39(42)33-34-49(50)60-52(46)47;1-3-2/h1-34H;3H2,1-2H3
InChIKeyGIMCIENCHKZBIU-UHFFFAOYSA-N
XLogP16.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole
CID 142570557
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
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-10-ylcarbazole
CID 142571631
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-naphtho[2,1-b][1]benzothiol-10-ylcarbazole
CID 142570234
9-[5-[4-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500346
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
21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-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;propane
CID 142570265
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
8-dibenzothiophen-4-yl-7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 142570090
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
9-[4-[3-[2-carbazol-9-yl-5-(3-phenylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 139303080
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-diphenyl-[1]benzothiolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-naphthalen-1-yl-3-phenyl-[1]benzothiolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-naphthalen-2-yl-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 159121688

Frequently Asked Questions

What is the IUPAC name of 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane?
The IUPAC name of 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane (CID 142570766) is 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane.
What is the SMILES notation for 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane?
The canonical SMILES for 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane is CCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5cccc(-c6cccc7c6sc6ccc8ccccc8c67)c54)n3)cc2)cc1.
What is the InChIKey of 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane?
The InChIKey is GIMCIENCHKZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4S.C3H8/c1-3-13-35(14-4-1)37-25-29-40(30-26-37)53-56-54(41-31-27-38(28-32-41)36-15-5-2-6-16-36)58-55(57-53)59-48-24-10-9-19-43(48)44-20-11-21-45(51(44)59)46-22-12-23-47-50-42-18-8-7-17-39(42)33-34-49(50)60-52(46)47;1-3-2/h1-34H;3H2,1-2H3.
What are the key properties of 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane?
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane has a molecular weight of 827.07 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole;propane is sourced from PubChem (CID 142570766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).