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

C47H29N5OS — CID 154970728

IUPAC2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
SMILESCc1ccc2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7c(-c8nc9ccccc9o8)cccc7c56)n4)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C47H29N5OS/c1-28-22-24-32-36-27-30(23-25-38(36)52(39(32)26-28)31-14-6-3-7-15-31)45-49-44(29-12-4-2-5-13-29)50-46(51-45)34-17-11-21-41-42(34)33-16-10-18-35(43(33)54-41)47-48-37-19-8-9-20-40(37)53-47/h2-27H,1H3
InChIKeySBHDUKNITJIKQS-UHFFFAOYSA-N
MW711.85 g/mol
LogP12.45
Rot. Bonds5

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

2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (PubChem CID 154970728) has the molecular formula C47H29N5OS and a molecular weight of 711.85 g/mol. Its IUPAC name is 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
PubChem CID154970728
Molecular FormulaC47H29N5OS
Molecular Weight711.85 g/mol
Exact Mass711.21
IUPAC Name2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
SMILESCc1ccc2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7c(-c8nc9ccccc9o8)cccc7c56)n4)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C47H29N5OS/c1-28-22-24-32-36-27-30(23-25-38(36)52(39(32)26-28)31-14-6-3-7-15-31)45-49-44(29-12-4-2-5-13-29)50-46(51-45)34-17-11-21-41-42(34)33-16-10-18-35(43(33)54-41)47-48-37-19-8-9-20-40(37)53-47/h2-27H,1H3
InChIKeySBHDUKNITJIKQS-UHFFFAOYSA-N
XLogP12.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 166953306
2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-1,3-benzoxazole;2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-1,3-benzoxazole;2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-1,3-benzoxazole;2-[9-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 160699885
2-[9-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzoxazole
CID 149084816
2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
CID 147953045
3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768583
2-[9-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 168768047
3-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602240
2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146955128
2-[9-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 153087373
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
7-[4-(3-dibenzothiophen-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 176756251
3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 168768428

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (CID 154970728) is 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is Cc1ccc2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7c(-c8nc9ccccc9o8)cccc7c56)n4)ccc3n(-c3ccccc3)c2c1.
What is the InChIKey of 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
The InChIKey is SBHDUKNITJIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5OS/c1-28-22-24-32-36-27-30(23-25-38(36)52(39(32)26-28)31-14-6-3-7-15-31)45-49-44(29-12-4-2-5-13-29)50-46(51-45)34-17-11-21-41-42(34)33-16-10-18-35(43(33)54-41)47-48-37-19-8-9-20-40(37)53-47/h2-27H,1H3.
What are the key properties of 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?
2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole has a molecular weight of 711.85 g/mol, XLogP of 12.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 154970728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).