5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole

C31H22N2O — CID 90256961

IUPAC5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc(-c5ccc6ncccc6c5)nc4c3)cc21
InChIInChI=1S/C31H22N2O/c1-31(2)25-8-4-3-7-23(25)24-12-9-19(17-26(24)31)20-11-14-29-28(18-20)33-30(34-29)22-10-13-27-21(16-22)6-5-15-32-27/h3-18H,1-2H3
InChIKeyPLAOYUVKPWLDHR-UHFFFAOYSA-N
MW438.53 g/mol
LogP8.02
Rot. Bonds2

About 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole

5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole (PubChem CID 90256961) has the molecular formula C31H22N2O and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole
PubChem CID90256961
Molecular FormulaC31H22N2O
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc(-c5ccc6ncccc6c5)nc4c3)cc21
InChIInChI=1S/C31H22N2O/c1-31(2)25-8-4-3-7-23(25)24-12-9-19(17-26(24)31)20-11-14-29-28(18-20)33-30(34-29)22-10-13-27-21(16-22)6-5-15-32-27/h3-18H,1-2H3
InChIKeyPLAOYUVKPWLDHR-UHFFFAOYSA-N
XLogP8.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole?
The IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole (CID 90256961) is 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole.
What is the SMILES notation for 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole?
The canonical SMILES for 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3ccc4oc(-c5ccc6ncccc6c5)nc4c3)cc21.
What is the InChIKey of 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole?
The InChIKey is PLAOYUVKPWLDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O/c1-31(2)25-8-4-3-7-23(25)24-12-9-19(17-26(24)31)20-11-14-29-28(18-20)33-30(34-29)22-10-13-27-21(16-22)6-5-15-32-27/h3-18H,1-2H3.
What are the key properties of 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole?
5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole has a molecular weight of 438.53 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dimethylfluoren-2-yl)-2-quinolin-6-yl-1,3-benzoxazole is sourced from PubChem (CID 90256961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).