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

C36H26N4S — CID 167045946

IUPAC2-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
SMILESC1=CCC(C2Nc3c(ccc4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)S2)C=C1
InChIInChI=1S/C36H26N4S/c1-4-10-24(11-5-1)33-38-34(25-12-6-2-7-13-25)40-35(39-33)28-18-20-29-27(22-28)17-16-23-19-21-30-32(31(23)29)37-36(41-30)26-14-8-3-9-15-26/h1-14,16-22,26,36-37H,15H2
InChIKeyCAVAAHLLOKLKPZ-UHFFFAOYSA-N
MW546.70 g/mol
LogP9.15
Rot. Bonds4

About 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

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 (PubChem CID 167045946) has the molecular formula C36H26N4S and a molecular weight of 546.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167045946
Molecular FormulaC36H26N4S
Molecular Weight546.70 g/mol
Exact Mass546.19
IUPAC Name2-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
SMILESC1=CCC(C2Nc3c(ccc4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)S2)C=C1
InChIInChI=1S/C36H26N4S/c1-4-10-24(11-5-1)33-38-34(25-12-6-2-7-13-25)40-35(39-33)28-18-20-29-27(22-28)17-16-23-19-21-30-32(31(23)29)37-36(41-30)26-14-8-3-9-15-26/h1-14,16-22,26,36-37H,15H2
InChIKeyCAVAAHLLOKLKPZ-UHFFFAOYSA-N
XLogP9.15
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 59.15
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

2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 155108526
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
2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045940
2-benzo[g]phenanthren-3-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158860815
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-(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
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 164721487
9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365315
2-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 159847682
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC(C2Nc3c(ccc4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)S2)C=C1.
What is the InChIKey of 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?
The InChIKey is CAVAAHLLOKLKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4S/c1-4-10-24(11-5-1)33-38-34(25-12-6-2-7-13-25)40-35(39-33)28-18-20-29-27(22-28)17-16-23-19-21-30-32(31(23)29)37-36(41-30)26-14-8-3-9-15-26/h1-14,16-22,26,36-37H,15H2.
What are the key properties of 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?
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 has a molecular weight of 546.70 g/mol, XLogP of 9.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167045946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).