2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole

C87H48N10O2S3 — CID 147240084

IUPAC2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c(-c6ccc7nc(-c8ccc9c(c8)sc8cccc(-c%10nc(-c%11ccccc%11)nc(-c%11ccc(-c%12nc%13ccccc%13s%12)cc%11)n%10)c89)oc7c6)cccc54)c3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1
InChIInChI=1S/C87H48N10O2S3/c1-3-17-49(18-4-1)79-91-81(51-35-37-52(38-36-51)87-90-66-28-9-12-32-71(66)102-87)95-83(93-79)62-25-15-33-72-77(62)61-43-40-56(48-75(61)101-72)86-89-65-44-41-53(46-70(65)99-86)58-24-14-30-68-76(58)59-23-7-10-29-67(59)97(68)57-22-13-21-54(45-57)82-92-80(50-19-5-2-6-20-50)94-84(96-82)63-26-16-34-73-78(63)60-42-39-55(47-74(60)100-73)85-88-64-27-8-11-31-69(64)98-85/h1-48H
InChIKeyCKPCALDZIBKAOL-UHFFFAOYSA-N
MW1361.61 g/mol
LogP23.45
Rot. Bonds11

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

2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole (PubChem CID 147240084) has the molecular formula C87H48N10O2S3 and a molecular weight of 1361.61 g/mol. Its IUPAC name is 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole
PubChem CID147240084
Molecular FormulaC87H48N10O2S3
Molecular Weight1361.61 g/mol
Exact Mass1360.31
IUPAC Name2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c(-c6ccc7nc(-c8ccc9c(c8)sc8cccc(-c%10nc(-c%11ccccc%11)nc(-c%11ccc(-c%12nc%13ccccc%13s%12)cc%11)n%10)c89)oc7c6)cccc54)c3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1
InChIInChI=1S/C87H48N10O2S3/c1-3-17-49(18-4-1)79-91-81(51-35-37-52(38-36-51)87-90-66-28-9-12-32-71(66)102-87)95-83(93-79)62-25-15-33-72-77(62)61-43-40-56(48-75(61)101-72)86-89-65-44-41-53(46-70(65)99-86)58-24-14-30-68-76(58)59-23-7-10-29-67(59)97(68)57-22-13-21-54(45-57)82-92-80(50-19-5-2-6-20-50)94-84(96-82)63-26-16-34-73-78(63)60-42-39-55(47-74(60)100-73)85-88-64-27-8-11-31-69(64)98-85/h1-48H
InChIKeyCKPCALDZIBKAOL-UHFFFAOYSA-N
XLogP23.45
TPSA147.22 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.61
LogP ≤ 523.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole with MolForge

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Related Compounds

12,12-Dimethyl-11-[3-(4,5,6-triphenylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3-benzoxazole;4,5,6-triphenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]phenyl]pyrimidine
CID 157288939
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 157966551
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161805195
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161843635
2-[4-[4-(3-Fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176627570
5-Cyclohexyl-2-[5-[5-[10-[5-[5-(6-cyclohexyl-1,3-benzothiazol-2-yl)thiophen-2-yl]thiophen-2-yl]anthracen-9-yl]thiophen-2-yl]thiophen-2-yl]-1,3-benzoxazole
CID 22960175
2-[4-[4,6-Bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829949
2-[4-[4,6-Di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70830018
2-[4-[4-(1-Benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70830020
3-(9-Dibenzothiophen-4-ylcarbazol-2-yl)-9-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole
CID 88878134
2-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-[2-[3-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 89561360
2-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 90201727

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole (CID 147240084) is 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c(-c6ccc7nc(-c8ccc9c(c8)sc8cccc(-c%10nc(-c%11ccccc%11)nc(-c%11ccc(-c%12nc%13ccccc%13s%12)cc%11)n%10)c89)oc7c6)cccc54)c3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1.
What is the InChIKey of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole?
The InChIKey is CKPCALDZIBKAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H48N10O2S3/c1-3-17-49(18-4-1)79-91-81(51-35-37-52(38-36-51)87-90-66-28-9-12-32-71(66)102-87)95-83(93-79)62-25-15-33-72-77(62)61-43-40-56(48-75(61)101-72)86-89-65-44-41-53(46-70(65)99-86)58-24-14-30-68-76(58)59-23-7-10-29-67(59)97(68)57-22-13-21-54(45-57)82-92-80(50-19-5-2-6-20-50)94-84(96-82)63-26-16-34-73-78(63)60-42-39-55(47-74(60)100-73)85-88-64-27-8-11-31-69(64)98-85/h1-48H.
What are the key properties of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole?
2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole has a molecular weight of 1361.61 g/mol, XLogP of 23.45, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 147240084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).