4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole

C42H24N4S2 — CID 171455562

IUPAC4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c4sc(-c5ccccc5)nc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C42H24N4S2/c1-3-13-25(14-4-1)39-44-40(32-23-27-17-7-8-18-28(27)29-19-9-10-20-30(29)32)46-41(45-39)37-36-31-21-11-12-22-34(31)47-35(36)24-33-38(37)48-42(43-33)26-15-5-2-6-16-26/h1-24H
InChIKeyQNRZLUREQCKYFK-UHFFFAOYSA-N
MW648.82 g/mol
LogP11.82
Rot. Bonds4

About 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole

4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole (PubChem CID 171455562) has the molecular formula C42H24N4S2 and a molecular weight of 648.82 g/mol. Its IUPAC name is 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
PubChem CID171455562
Molecular FormulaC42H24N4S2
Molecular Weight648.82 g/mol
Exact Mass648.14
IUPAC Name4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c4sc(-c5ccccc5)nc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C42H24N4S2/c1-3-13-25(14-4-1)39-44-40(32-23-27-17-7-8-18-28(27)29-19-9-10-20-30(29)32)46-41(45-39)37-36-31-21-11-12-22-34(31)47-35(36)24-33-38(37)48-42(43-33)26-15-5-2-6-16-26/h1-24H
InChIKeyQNRZLUREQCKYFK-UHFFFAOYSA-N
XLogP11.82
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455133
4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171456477
4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455335
2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 139304980
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzothiazole
CID 156556062
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 171411985
4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline
CID 171456298
4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455898
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
CID 171456288
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
4-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129015

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The IUPAC name of 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole (CID 171455562) is 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The canonical SMILES for 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c4sc(-c5ccccc5)nc4cc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The InChIKey is QNRZLUREQCKYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4S2/c1-3-13-25(14-4-1)39-44-40(32-23-27-17-7-8-18-28(27)29-19-9-10-20-30(29)32)46-41(45-39)37-36-31-21-11-12-22-34(31)47-35(36)24-33-38(37)48-42(43-33)26-15-5-2-6-16-26/h1-24H.
What are the key properties of 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?
4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole has a molecular weight of 648.82 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 171455562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).