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

C48H30N4S — CID 138661202

IUPAC11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4-c4c5ccccc5nc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C48H30N4S/c1-3-13-31(14-4-1)33-23-27-35(28-24-33)46-50-47(36-29-25-34(26-30-36)32-15-5-2-6-16-32)52-48(51-46)38-18-8-7-17-37(38)43-39-19-9-11-21-41(39)49-44-40-20-10-12-22-42(40)53-45(43)44/h1-30H
InChIKeyMZGHYETXKNWTLR-UHFFFAOYSA-N
MW694.86 g/mol
LogP12.79
Rot. Bonds6

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

11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline (PubChem CID 138661202) has the molecular formula C48H30N4S and a molecular weight of 694.86 g/mol. Its IUPAC name is 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline.

Molecular Properties

Compound Name11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline
PubChem CID138661202
Molecular FormulaC48H30N4S
Molecular Weight694.86 g/mol
Exact Mass694.22
IUPAC Name11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4-c4c5ccccc5nc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C48H30N4S/c1-3-13-31(14-4-1)33-23-27-35(28-24-33)46-50-47(36-29-25-34(26-30-36)32-15-5-2-6-16-32)52-48(51-46)38-18-8-7-17-37(38)43-39-19-9-11-21-41(39)49-44-40-20-10-12-22-42(40)53-45(43)44/h1-30H
InChIKeyMZGHYETXKNWTLR-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

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

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Related Compounds

2-dibenzothiophen-4-yl-4-phenyl-6-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 155763933
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309320
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine
CID 170939935
11-[3-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline
CID 138661918
2-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164942648
4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170212449
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol
CID 176777174
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 177112658

Frequently Asked Questions

What is the IUPAC name of 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline?
The IUPAC name of 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline (CID 138661202) is 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline.
What is the SMILES notation for 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline?
The canonical SMILES for 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4-c4c5ccccc5nc5c4sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline?
The InChIKey is MZGHYETXKNWTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4S/c1-3-13-31(14-4-1)33-23-27-35(28-24-33)46-50-47(36-29-25-34(26-30-36)32-15-5-2-6-16-32)52-48(51-46)38-18-8-7-17-37(38)43-39-19-9-11-21-41(39)49-44-40-20-10-12-22-42(40)53-45(43)44/h1-30H.
What are the key properties of 11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline?
11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-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-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline is sourced from PubChem (CID 138661202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).