9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole

C57H38N4S — CID 134569549

IUPAC9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole
SMILESC1=c2sc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)c4)cc3c2=CCC1
InChIInChI=1S/C57H38N4S/c1-5-16-37(17-6-1)42-28-30-46-47-31-29-43(38-18-7-2-8-19-38)36-52(47)61(51(46)35-42)45-25-15-24-41(32-45)44-33-49-48-26-13-14-27-53(48)62-54(49)50(34-44)57-59-55(39-20-9-3-10-21-39)58-56(60-57)40-22-11-4-12-23-40/h1-12,15-36H,13-14H2
InChIKeyLOPOMPDDWYXTOU-UHFFFAOYSA-N
MW811.03 g/mol
LogP13.54
Rot. Bonds7

About 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole

9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole (PubChem CID 134569549) has the molecular formula C57H38N4S and a molecular weight of 811.03 g/mol. Its IUPAC name is 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole.

Molecular Properties

Compound Name9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole
PubChem CID134569549
Molecular FormulaC57H38N4S
Molecular Weight811.03 g/mol
Exact Mass810.28
IUPAC Name9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole
SMILESC1=c2sc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)c4)cc3c2=CCC1
InChIInChI=1S/C57H38N4S/c1-5-16-37(17-6-1)42-28-30-46-47-31-29-43(38-18-7-2-8-19-38)36-52(47)61(51(46)35-42)45-25-15-24-41(32-45)44-33-49-48-26-13-14-27-53(48)62-54(49)50(34-44)57-59-55(39-20-9-3-10-21-39)58-56(60-57)40-22-11-4-12-23-40/h1-12,15-36H,13-14H2
InChIKeyLOPOMPDDWYXTOU-UHFFFAOYSA-N
XLogP13.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-9-(3-phenylphenyl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087458
9-[3-(4-phenylphenyl)phenyl]-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155087271
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 71287197
2-(3-carbazol-9-ylphenyl)-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 145151686
2-phenyl-9-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170539117
9-phenyl-2-[4-phenyl-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazole
CID 155329903
9-(3,5-diphenylphenyl)-2-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087301
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-(2-phenylphenyl)phenyl]carbazole
CID 170539058
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(6-phenyldibenzothiophen-4-yl)carbazole
CID 126580282
2-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylcarbazole
CID 146179596
9-[4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155328672
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]carbazole
CID 146294747

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole?
The IUPAC name of 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole (CID 134569549) is 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole.
What is the SMILES notation for 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole?
The canonical SMILES for 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole is C1=c2sc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)c4)cc3c2=CCC1.
What is the InChIKey of 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole?
The InChIKey is LOPOMPDDWYXTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4S/c1-5-16-37(17-6-1)42-28-30-46-47-31-29-43(38-18-7-2-8-19-38)36-52(47)61(51(46)35-42)45-25-15-24-41(32-45)44-33-49-48-26-13-14-27-53(48)62-54(49)50(34-44)57-59-55(39-20-9-3-10-21-39)58-56(60-57)40-22-11-4-12-23-40/h1-12,15-36H,13-14H2.
What are the key properties of 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole?
9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole has a molecular weight of 811.03 g/mol, XLogP of 13.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-2-yl]phenyl]-2,7-diphenylcarbazole is sourced from PubChem (CID 134569549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).