2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole

C44H27NOS — CID 67888378

IUPAC2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4nc5ccccc5o4)ccc3-c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C44H27NOS/c1-3-12-30(13-4-1)44(31-14-5-2-6-15-31)37-26-28(32-17-11-18-36-35-16-7-10-21-41(35)47-42(32)36)22-24-33(37)34-25-23-29(27-38(34)44)43-45-39-19-8-9-20-40(39)46-43/h1-27H
InChIKeyYVCZWOSBUPMQTM-UHFFFAOYSA-N
MW617.77 g/mol
LogP11.89
Rot. Bonds4

About 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole

2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole (PubChem CID 67888378) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole
PubChem CID67888378
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC Name2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4nc5ccccc5o4)ccc3-c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C44H27NOS/c1-3-12-30(13-4-1)44(31-14-5-2-6-15-31)37-26-28(32-17-11-18-36-35-16-7-10-21-41(35)47-42(32)36)22-24-33(37)34-25-23-29(27-38(34)44)43-45-39-19-8-9-20-40(39)46-43/h1-27H
InChIKeyYVCZWOSBUPMQTM-UHFFFAOYSA-N
XLogP11.89
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole (CID 67888378) is 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole is c1ccc(C2(c3ccccc3)c3cc(-c4nc5ccccc5o4)ccc3-c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1.
What is the InChIKey of 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
The InChIKey is YVCZWOSBUPMQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-3-12-30(13-4-1)44(31-14-5-2-6-15-31)37-26-28(32-17-11-18-36-35-16-7-10-21-41(35)47-42(32)36)22-24-33(37)34-25-23-29(27-38(34)44)43-45-39-19-8-9-20-40(39)46-43/h1-27H.
What are the key properties of 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole has a molecular weight of 617.77 g/mol, XLogP of 11.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 67888378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).