11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline

C48H30N4S — CID 138661940

IUPAC11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6c7ccccc7nc7sc8ccccc8c67)c5)c4)n3)cc2)cc1
InChIInChI=1S/C48H30N4S/c1-3-13-31(14-4-1)32-25-27-34(28-26-32)46-50-45(33-15-5-2-6-16-33)51-47(52-46)38-20-12-18-36(30-38)35-17-11-19-37(29-35)43-39-21-7-9-23-41(39)49-48-44(43)40-22-8-10-24-42(40)53-48/h1-30H
InChIKeyOBEVIKXTBBLMSF-UHFFFAOYSA-N
MW694.86 g/mol
LogP12.79
Rot. Bonds6

About 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline

11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline (PubChem CID 138661940) has the molecular formula C48H30N4S and a molecular weight of 694.86 g/mol. Its IUPAC name is 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline
PubChem CID138661940
Molecular FormulaC48H30N4S
Molecular Weight694.86 g/mol
Exact Mass694.22
IUPAC Name11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6c7ccccc7nc7sc8ccccc8c67)c5)c4)n3)cc2)cc1
InChIInChI=1S/C48H30N4S/c1-3-13-31(14-4-1)32-25-27-34(28-26-32)46-50-45(33-15-5-2-6-16-33)51-47(52-46)38-20-12-18-36(30-38)35-17-11-19-37(29-35)43-39-21-7-9-23-41(39)49-48-44(43)40-22-8-10-24-42(40)53-48/h1-30H
InChIKeyOBEVIKXTBBLMSF-UHFFFAOYSA-N
XLogP12.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-[3-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662837
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline (CID 138661940) is 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6c7ccccc7nc7sc8ccccc8c67)c5)c4)n3)cc2)cc1.
What is the InChIKey of 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is OBEVIKXTBBLMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4S/c1-3-13-31(14-4-1)32-25-27-34(28-26-32)46-50-45(33-15-5-2-6-16-33)51-47(52-46)38-20-12-18-36(30-38)35-17-11-19-37(29-35)43-39-21-7-9-23-41(39)49-48-44(43)40-22-8-10-24-42(40)53-48/h1-30H.
What are the key properties of 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline?
11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 694.86 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 138661940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).