1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine

C44H30N4S — CID 155327328

IUPAC1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc(C2=NC(c3ccc(-c4nccc5sc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c45)cc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C44H30N4S/c1-4-10-29(11-5-1)30-16-18-31(19-17-30)36-24-25-38-37(28-36)40-39(49-38)26-27-45-41(40)32-20-22-35(23-21-32)44-47-42(33-12-6-2-7-13-33)46-43(48-44)34-14-8-3-9-15-34/h1-28,42H,(H,46,47,48)
InChIKeyQPQQDLSJJBPPMD-UHFFFAOYSA-N
MW646.82 g/mol
LogP10.95
Rot. Bonds6

About 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine

1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine (PubChem CID 155327328) has the molecular formula C44H30N4S and a molecular weight of 646.82 g/mol. Its IUPAC name is 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine
PubChem CID155327328
Molecular FormulaC44H30N4S
Molecular Weight646.82 g/mol
Exact Mass646.22
IUPAC Name1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc(C2=NC(c3ccc(-c4nccc5sc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c45)cc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C44H30N4S/c1-4-10-29(11-5-1)30-16-18-31(19-17-30)36-24-25-38-37(28-36)40-39(49-38)26-27-45-41(40)32-20-22-35(23-21-32)44-47-42(33-12-6-2-7-13-33)46-43(48-44)34-14-8-3-9-15-34/h1-28,42H,(H,46,47,48)
InChIKeyQPQQDLSJJBPPMD-UHFFFAOYSA-N
XLogP10.95
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine with MolForge

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Related Compounds

2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
CID 137285252
6-phenyl-2-(3-phenylphenyl)-4-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazine
CID 147640194
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
4-(8-dibenzothiophen-2-yldibenzofuran-2-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 167185632
6-(4-phenylnaphthalen-1-yl)-4-[2-phenyl-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327295
10-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 155019035
4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167233632
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
4-dibenzothiophen-2-yl-2-phenyl-6-[7-(7-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,2-dihydro-1,3,5-triazine
CID 167029864
(2R)-2,6-diphenyl-4-[3-[8-(8-phenyldibenzothiophen-4-yl)dibenzofuran-1-yl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 166744213
9-[2-carbazol-9-yl-4-dibenzothiophen-2-yl-3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 163568640
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine (CID 155327328) is 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine is c1ccc(C2=NC(c3ccc(-c4nccc5sc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c45)cc3)=NC(c3ccccc3)N2)cc1.
What is the InChIKey of 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is QPQQDLSJJBPPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4S/c1-4-10-29(11-5-1)30-16-18-31(19-17-30)36-24-25-38-37(28-36)40-39(49-38)26-27-45-41(40)32-20-22-35(23-21-32)44-47-42(33-12-6-2-7-13-33)46-43(48-44)34-14-8-3-9-15-34/h1-28,42H,(H,46,47,48).
What are the key properties of 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine?
1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 646.82 g/mol, XLogP of 10.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 155327328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).