9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline

C46H28N4S — CID 154949556

IUPAC9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6ccc7cccnc7c6c5)cc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C46H28N4S/c1-3-10-29(11-4-1)30-17-22-34(23-18-30)45-48-44(33-12-5-2-6-13-33)49-46(50-45)40-28-36(27-39-37-15-7-8-16-41(37)51-43(39)40)35-24-20-31-19-21-32-14-9-25-47-42(32)38(31)26-35/h1-28H
InChIKeyDKBLXQBDUNOEPR-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.28
Rot. Bonds5

About 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline

9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline (PubChem CID 154949556) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline.

Molecular Properties

Compound Name9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline
PubChem CID154949556
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6ccc7cccnc7c6c5)cc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C46H28N4S/c1-3-10-29(11-4-1)30-17-22-34(23-18-30)45-48-44(33-12-5-2-6-13-33)49-46(50-45)40-28-36(27-39-37-15-7-8-16-41(37)51-43(39)40)35-24-20-31-19-21-32-14-9-25-47-42(32)38(31)26-35/h1-28H
InChIKeyDKBLXQBDUNOEPR-UHFFFAOYSA-N
XLogP12.28
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-[7-[3-[3-[4-[4-(4-phenylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 139441960
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[h]quinoline
CID 154949584
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[7-(3-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139441952
2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
CID 149123811
2-[4-[4-(6,8-diphenyldibenzothiophen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838501
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441659
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-10-phenylbenzo[c]carbazole
CID 154968439
2,4-bis(4-phenylphenyl)-6-(2,6,8-triphenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 164838407
2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 176853898
2-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline?
The IUPAC name of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline (CID 154949556) is 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline.
What is the SMILES notation for 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline?
The canonical SMILES for 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6ccc7cccnc7c6c5)cc5c4sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline?
The InChIKey is DKBLXQBDUNOEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-10-29(11-4-1)30-17-22-34(23-18-30)45-48-44(33-12-5-2-6-13-33)49-46(50-45)40-28-36(27-39-37-15-7-8-16-41(37)51-43(39)40)35-24-20-31-19-21-32-14-9-25-47-42(32)38(31)26-35/h1-28H.
What are the key properties of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline?
9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline has a molecular weight of 668.83 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline is sourced from PubChem (CID 154949556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).