2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole

C94H53N7O4S — CID 155366254

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

2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole (PubChem CID 155366254) has the molecular formula C94H53N7O4S and a molecular weight of 1376.57 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole
• PubChem CID: 155366254
• Molecular Formula: C94H53N7O4S
• Molecular Weight: 1376.57 g/mol
• Exact Mass: 1375.39
• IUPAC Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccc(-c7nc8ccccc8o7)cc6c6cc(-c7nc8cccc(-c9ccc%10sc%11c(-c%12ccc(-n%13c%14ccc(-c%15nc%16ccccc%16o%15)cc%14c%14cc(-c%15nc%16ccccc%16o%15)ccc%14%13)cc%12)cccc%11c%10c9)c8o7)ccc65)c4)ccc32)cc1
• InChI: InChI=1S/C94H53N7O4S/c1-2-16-62(17-3-1)99-79-27-8-4-19-67(79)69-48-56(33-41-80(69)99)55-15-12-18-64(47-55)101-83-44-36-60(93-97-77-25-7-11-30-87(77)104-93)52-72(83)73-53-61(37-45-84(73)101)94-98-78-26-14-20-65(89(78)105-94)57-38-46-88-74(49-57)68-22-13-21-66(90(68)106-88)54-31-39-63(40-32-54)100-81-42-34-58(91-95-75-23-5-9-28-85(75)102-91)50-70(81)71-51-59(35-43-82(71)100)92-96-76-24-6-10-29-86(76)103-92/h1-53H
• InChIKey: MCJJCBXFCZZLQT-UHFFFAOYSA-N
• XLogP: 25.58
• TPSA: 118.91 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.57
LogP ≤ 5	25.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole (CID 155366254) is 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccc(-c7nc8ccccc8o7)cc6c6cc(-c7nc8cccc(-c9ccc%10sc%11c(-c%12ccc(-n%13c%14ccc(-c%15nc%16ccccc%16o%15)cc%14c%14cc(-c%15nc%16ccccc%16o%15)ccc%14%13)cc%12)cccc%11c%10c9)c8o7)ccc65)c4)ccc32)cc1.

What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole?

The InChIKey is MCJJCBXFCZZLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H53N7O4S/c1-2-16-62(17-3-1)99-79-27-8-4-19-67(79)69-48-56(33-41-80(69)99)55-15-12-18-64(47-55)101-83-44-36-60(93-97-77-25-7-11-30-87(77)104-93)52-72(83)73-53-61(37-45-84(73)101)94-98-78-26-14-20-65(89(78)105-94)57-38-46-88-74(49-57)68-22-13-21-66(90(68)106-88)54-31-39-63(40-32-54)100-81-42-34-58(91-95-75-23-5-9-28-85(75)102-91)50-70(81)71-51-59(35-43-82(71)100)92-96-76-24-6-10-29-86(76)103-92/h1-53H.

What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole?

2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole has a molecular weight of 1376.57 g/mol, XLogP of 25.58, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-7-[6-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).