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

C46H27N5OS — CID 155356554

IUPAC2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3cccc4c3sc3ccc(-c5nc6ccccc6o5)cc34)n2)cc1
InChIInChI=1S/C46H27N5OS/c1-3-12-28(13-4-1)43-48-44(29-22-24-39-35(26-29)32-16-7-9-20-38(32)51(39)31-14-5-2-6-15-31)50-45(49-43)34-18-11-17-33-36-27-30(23-25-41(36)53-42(33)34)46-47-37-19-8-10-21-40(37)52-46/h1-27H
InChIKeyYINDLUABLOTIID-UHFFFAOYSA-N
MW697.82 g/mol
LogP12.15
Rot. Bonds5

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

2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole (PubChem CID 155356554) has the molecular formula C46H27N5OS and a molecular weight of 697.82 g/mol. Its IUPAC name is 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
PubChem CID155356554
Molecular FormulaC46H27N5OS
Molecular Weight697.82 g/mol
Exact Mass697.19
IUPAC Name2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3cccc4c3sc3ccc(-c5nc6ccccc6o5)cc34)n2)cc1
InChIInChI=1S/C46H27N5OS/c1-3-12-28(13-4-1)43-48-44(29-22-24-39-35(26-29)32-16-7-9-20-38(32)51(39)31-14-5-2-6-15-31)50-45(49-43)34-18-11-17-33-36-27-30(23-25-41(36)53-42(33)34)46-47-37-19-8-10-21-40(37)52-46/h1-27H
InChIKeyYINDLUABLOTIID-UHFFFAOYSA-N
XLogP12.15
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.82
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole (CID 155356554) is 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3cccc4c3sc3ccc(-c5nc6ccccc6o5)cc34)n2)cc1.
What is the InChIKey of 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?
The InChIKey is YINDLUABLOTIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5OS/c1-3-12-28(13-4-1)43-48-44(29-22-24-39-35(26-29)32-16-7-9-20-38(32)51(39)31-14-5-2-6-15-31)50-45(49-43)34-18-11-17-33-36-27-30(23-25-41(36)53-42(33)34)46-47-37-19-8-10-21-40(37)52-46/h1-27H.
What are the key properties of 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?
2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole has a molecular weight of 697.82 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 155356554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).