2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C49H30N5OS+ — CID 153309354

IUPAC2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2c[n+](-c3cccc4oc5cc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)ccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N5OS/c1-4-14-31(15-5-1)39-30-54(53-49(50-39)33-18-8-3-9-19-33)40-23-13-24-41-44(40)37-27-26-35(29-42(37)55-41)34-20-12-21-36(28-34)48-51-45(32-16-6-2-7-17-32)47-46(52-48)38-22-10-11-25-43(38)56-47/h1-30H/q+1
InChIKeyIPKLOCRKAOVMLF-UHFFFAOYSA-N
MW736.88 g/mol
LogP12.15
Rot. Bonds6

About 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153309354) has the molecular formula C49H30N5OS+ and a molecular weight of 736.88 g/mol. Its IUPAC name is 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID153309354
Molecular FormulaC49H30N5OS+
Molecular Weight736.88 g/mol
Exact Mass736.22
IUPAC Name2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2c[n+](-c3cccc4oc5cc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)ccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N5OS/c1-4-14-31(15-5-1)39-30-54(53-49(50-39)33-18-8-3-9-19-33)40-23-13-24-41-44(40)37-27-26-35(29-42(37)55-41)34-20-12-21-36(28-34)48-51-45(32-16-6-2-7-17-32)47-46(52-48)38-22-10-11-25-43(38)56-47/h1-30H/q+1
InChIKeyIPKLOCRKAOVMLF-UHFFFAOYSA-N
XLogP12.15
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

5-[4-(2-Dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 117640168
9-(4,6-Diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
CID 117725971
11-[4-(3-Dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 117827055
7-[3-(4-Dibenzothiophen-4-ylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 117827114
5-(4-Dibenzothiophen-4-ylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 117827116
5-[4-Dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 118154225
5-[6-Dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole
CID 118154227
5-[4-Dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 118154236
5-[2-Dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole
CID 118154256
5-[4-[4-Dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118154576
5-[4-(6-Dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118154592
4-[6-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245256

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 153309354) is 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2c[n+](-c3cccc4oc5cc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)ccc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IPKLOCRKAOVMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N5OS/c1-4-14-31(15-5-1)39-30-54(53-49(50-39)33-18-8-3-9-19-33)40-23-13-24-41-44(40)37-27-26-35(29-42(37)55-41)34-20-12-21-36(28-34)48-51-45(32-16-6-2-7-17-32)47-46(52-48)38-22-10-11-25-43(38)56-47/h1-30H/q+1.
What are the key properties of 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 736.88 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(3,5-diphenyl-1,2,4-triazin-1-ium-1-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153309354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).