2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine

C51H41N3S — CID 166723041

IUPAC2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
SMILESC1=CCC(c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(c34)CC(C3=CC=C(C4=CC=C[C@H](c6ccccc6)C4)CC3)C=C5)n2)C=C1
InChIInChI=1S/C51H41N3S/c1-4-14-34(15-5-1)39-20-12-21-40(32-39)35-26-28-36(29-27-35)41-30-31-46-45(33-41)48-44(24-13-25-47(48)55-46)51-53-49(38-18-8-3-9-19-38)52-50(54-51)43-23-11-10-22-42(43)37-16-6-2-7-17-37/h1-16,18-26,28,30-31,37,39,41H,17,27,29,32-33H2/t37?,39-,41?/m0/s1
InChIKeyYXNHTYGMNWFEEM-DGIMFKJFSA-N
MW727.98 g/mol
LogP13.19
Rot. Bonds7

About 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine

2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine (PubChem CID 166723041) has the molecular formula C51H41N3S and a molecular weight of 727.98 g/mol. Its IUPAC name is 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
PubChem CID166723041
Molecular FormulaC51H41N3S
Molecular Weight727.98 g/mol
Exact Mass727.30
IUPAC Name2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
SMILESC1=CCC(c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(c34)CC(C3=CC=C(C4=CC=C[C@H](c6ccccc6)C4)CC3)C=C5)n2)C=C1
InChIInChI=1S/C51H41N3S/c1-4-14-34(15-5-1)39-20-12-21-40(32-39)35-26-28-36(29-27-35)41-30-31-46-45(33-41)48-44(24-13-25-47(48)55-46)51-53-49(38-18-8-3-9-19-38)52-50(54-51)43-23-11-10-22-42(43)37-16-6-2-7-17-37/h1-16,18-26,28,30-31,37,39,41H,17,27,29,32-33H2/t37?,39-,41?/m0/s1
InChIKeyYXNHTYGMNWFEEM-DGIMFKJFSA-N
XLogP13.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine with MolForge

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Related Compounds

4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine
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CID 174265256
4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole
CID 171716869
2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
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CID 129301012
2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 145447985
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6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline
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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?
The IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine (CID 166723041) is 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine is C1=CCC(c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(c34)CC(C3=CC=C(C4=CC=C[C@H](c6ccccc6)C4)CC3)C=C5)n2)C=C1.
What is the InChIKey of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?
The InChIKey is YXNHTYGMNWFEEM-DGIMFKJFSA-N. The full InChI is InChI=1S/C51H41N3S/c1-4-14-34(15-5-1)39-20-12-21-40(32-39)35-26-28-36(29-27-35)41-30-31-46-45(33-41)48-44(24-13-25-47(48)55-46)51-53-49(38-18-8-3-9-19-38)52-50(54-51)43-23-11-10-22-42(43)37-16-6-2-7-17-37/h1-16,18-26,28,30-31,37,39,41H,17,27,29,32-33H2/t37?,39-,41?/m0/s1.
What are the key properties of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?
2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine has a molecular weight of 727.98 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166723041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).