5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole

C41H28N2O — CID 90257149

IUPAC5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc5oc(-c6ccc7ncccc7c6)nc5c4)c4ccccc34)ccc21
InChIInChI=1S/C41H28N2O/c1-41(2)35-12-6-5-11-33(35)34-23-25(13-18-36(34)41)29-16-17-30(32-10-4-3-9-31(29)32)26-15-20-39-38(24-26)43-40(44-39)28-14-19-37-27(22-28)8-7-21-42-37/h3-24H,1-2H3
InChIKeyIPXHLMNOPLCQHU-UHFFFAOYSA-N
MW564.69 g/mol
LogP10.84
Rot. Bonds3

About 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole

5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole (PubChem CID 90257149) has the molecular formula C41H28N2O and a molecular weight of 564.69 g/mol. Its IUPAC name is 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole
PubChem CID90257149
Molecular FormulaC41H28N2O
Molecular Weight564.69 g/mol
Exact Mass564.22
IUPAC Name5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc5oc(-c6ccc7ncccc7c6)nc5c4)c4ccccc34)ccc21
InChIInChI=1S/C41H28N2O/c1-41(2)35-12-6-5-11-33(35)34-23-25(13-18-36(34)41)29-16-17-30(32-10-4-3-9-31(29)32)26-15-20-39-38(24-26)43-40(44-39)28-14-19-37-27(22-28)8-7-21-42-37/h3-24H,1-2H3
InChIKeyIPXHLMNOPLCQHU-UHFFFAOYSA-N
XLogP10.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole?
The IUPAC name of 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole (CID 90257149) is 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole.
What is the SMILES notation for 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole?
The canonical SMILES for 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc5oc(-c6ccc7ncccc7c6)nc5c4)c4ccccc34)ccc21.
What is the InChIKey of 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole?
The InChIKey is IPXHLMNOPLCQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O/c1-41(2)35-12-6-5-11-33(35)34-23-25(13-18-36(34)41)29-16-17-30(32-10-4-3-9-31(29)32)26-15-20-39-38(24-26)43-40(44-39)28-14-19-37-27(22-28)8-7-21-42-37/h3-24H,1-2H3.
What are the key properties of 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole?
5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole has a molecular weight of 564.69 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole is sourced from PubChem (CID 90257149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).