2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole

C55H39NOS — CID 67888410

IUPAC2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nc8ccccc8o7)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C55H39NOS/c1-54(2)45-13-7-5-11-38(45)40-24-21-35(30-47(40)54)34-23-26-51-43(27-34)44-29-37(36-22-25-41-39-12-6-8-14-46(39)55(3,4)48(41)31-36)28-42(52(44)58-51)32-17-19-33(20-18-32)53-56-49-15-9-10-16-50(49)57-53/h5-31H,1-4H3
InChIKeyMWJDDUIRCGVBAX-UHFFFAOYSA-N
MW761.99 g/mol
LogP15.48
Rot. Bonds4

About 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole

2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 67888410) has the molecular formula C55H39NOS and a molecular weight of 761.99 g/mol. Its IUPAC name is 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole
PubChem CID67888410
Molecular FormulaC55H39NOS
Molecular Weight761.99 g/mol
Exact Mass761.28
IUPAC Name2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nc8ccccc8o7)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C55H39NOS/c1-54(2)45-13-7-5-11-38(45)40-24-21-35(30-47(40)54)34-23-26-51-43(27-34)44-29-37(36-22-25-41-39-12-6-8-14-46(39)55(3,4)48(41)31-36)28-42(52(44)58-51)32-17-19-33(20-18-32)53-56-49-15-9-10-16-50(49)57-53/h5-31H,1-4H3
InChIKeyMWJDDUIRCGVBAX-UHFFFAOYSA-N
XLogP15.48
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole (CID 67888410) is 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nc8ccccc8o7)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21.
What is the InChIKey of 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is MWJDDUIRCGVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39NOS/c1-54(2)45-13-7-5-11-38(45)40-24-21-35(30-47(40)54)34-23-26-51-43(27-34)44-29-37(36-22-25-41-39-12-6-8-14-46(39)55(3,4)48(41)31-36)28-42(52(44)58-51)32-17-19-33(20-18-32)53-56-49-15-9-10-16-50(49)57-53/h5-31H,1-4H3.
What are the key properties of 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole?
2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 761.99 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 67888410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).