9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C40H26N4S — CID 126614561

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccc5ccccc5c4)S6)c3)n2)cc1
InChIInChI=1S/C40H26N4S/c1-3-10-27(11-4-1)37-42-38(28-12-5-2-6-13-28)44-39(43-37)31-19-21-33-30(24-31)17-16-26-20-22-34-36(35(26)33)41-40(45-34)32-18-15-25-9-7-8-14-29(25)23-32/h1-24,40-41H
InChIKeyMIFYQKLNWPMDCK-UHFFFAOYSA-N
MW594.74 g/mol
LogP10.55
Rot. Bonds4

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126614561) has the molecular formula C40H26N4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID126614561
Molecular FormulaC40H26N4S
Molecular Weight594.74 g/mol
Exact Mass594.19
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccc5ccccc5c4)S6)c3)n2)cc1
InChIInChI=1S/C40H26N4S/c1-3-10-27(11-4-1)37-42-38(28-12-5-2-6-13-28)44-39(43-37)31-19-21-33-30(24-31)17-16-26-20-22-34-36(35(26)33)41-40(45-34)32-18-15-25-9-7-8-14-29(25)23-32/h1-24,40-41H
InChIKeyMIFYQKLNWPMDCK-UHFFFAOYSA-N
XLogP10.55
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614362
2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614553
2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 167045946
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365389
9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365315
2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 155108526
2-benzo[g]phenanthren-3-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158860815
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170180018
2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170131359
2-(3-naphthalen-2-ylphenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 122416272

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 126614561) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccc5ccccc5c4)S6)c3)n2)cc1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is MIFYQKLNWPMDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4S/c1-3-10-27(11-4-1)37-42-38(28-12-5-2-6-13-28)44-39(43-37)31-19-21-33-30(24-31)17-16-26-20-22-34-36(35(26)33)41-40(45-34)32-18-15-25-9-7-8-14-29(25)23-32/h1-24,40-41H.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 594.74 g/mol, XLogP of 10.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126614561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).