7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole

C52H31N5OS — CID 176756251

IUPAC7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2nc3cccc(-c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3o2)cc1
InChIInChI=1S/C52H31N5OS/c1-3-14-32(15-4-1)52-53-43-25-13-24-41(47(43)58-52)51-55-49(34-17-11-16-33(30-34)37-22-12-23-40-39-21-8-10-27-46(39)59-48(37)40)54-50(56-51)35-28-29-45-42(31-35)38-20-7-9-26-44(38)57(45)36-18-5-2-6-19-36/h1-31H
InChIKeyNWYMVTXKIOHILX-UHFFFAOYSA-N
MW773.92 g/mol
LogP13.81
Rot. Bonds6

About 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole

7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 176756251) has the molecular formula C52H31N5OS and a molecular weight of 773.92 g/mol. Its IUPAC name is 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
PubChem CID176756251
Molecular FormulaC52H31N5OS
Molecular Weight773.92 g/mol
Exact Mass773.22
IUPAC Name7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2nc3cccc(-c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3o2)cc1
InChIInChI=1S/C52H31N5OS/c1-3-14-32(15-4-1)52-53-43-25-13-24-41(47(43)58-52)51-55-49(34-17-11-16-33(30-34)37-22-12-23-40-39-21-8-10-27-46(39)59-48(37)40)54-50(56-51)35-28-29-45-42(31-35)38-20-7-9-26-44(38)57(45)36-18-5-2-6-19-36/h1-31H
InChIKeyNWYMVTXKIOHILX-UHFFFAOYSA-N
XLogP13.81
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.92
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenyl-7-[4-(9-phenylcarbazol-3-yl)-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 176756301
3-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
3-dibenzothiophen-4-yl-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164957895
3-[8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 158230973
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 166952314
3-(4-dibenzofuran-2-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170135119
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885
3-[4-(4-dibenzothiophen-4-ylphenyl)-2-phenylquinazolin-6-yl]-9-phenylcarbazole
CID 145159089
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500190
3-[9-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 158820483
3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 160959222

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole (CID 176756251) is 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole is c1ccc(-c2nc3cccc(-c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3o2)cc1.
What is the InChIKey of 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is NWYMVTXKIOHILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5OS/c1-3-14-32(15-4-1)52-53-43-25-13-24-41(47(43)58-52)51-55-49(34-17-11-16-33(30-34)37-22-12-23-40-39-21-8-10-27-46(39)59-48(37)40)54-50(56-51)35-28-29-45-42(31-35)38-20-7-9-26-44(38)57(45)36-18-5-2-6-19-36/h1-31H.
What are the key properties of 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 773.92 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 176756251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).