2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole

C40H28N2O — CID 59227970

IUPAC2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5o4)cc3)cc21
InChIInChI=1S/C40H28N2O/c1-40(2)33-11-5-3-9-29(33)30-21-17-27(24-34(30)40)26-18-22-37-32(23-26)31-10-4-7-13-36(31)42(37)28-19-15-25(16-20-28)39-41-35-12-6-8-14-38(35)43-39/h3-24H,1-2H3
InChIKeyZWWBRQRZALIAJI-UHFFFAOYSA-N
MW552.68 g/mol
LogP10.57
Rot. Bonds3

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

2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole (PubChem CID 59227970) has the molecular formula C40H28N2O and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
PubChem CID59227970
Molecular FormulaC40H28N2O
Molecular Weight552.68 g/mol
Exact Mass552.22
IUPAC Name2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5o4)cc3)cc21
InChIInChI=1S/C40H28N2O/c1-40(2)33-11-5-3-9-29(33)30-21-17-27(24-34(30)40)26-18-22-37-32(23-26)31-10-4-7-13-36(31)42(37)28-19-15-25(16-20-28)39-41-35-12-6-8-14-38(35)43-39/h3-24H,1-2H3
InChIKeyZWWBRQRZALIAJI-UHFFFAOYSA-N
XLogP10.57
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228240
2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227982
2-[6-(1,3-benzoxazol-2-yl)-9-(9,9-dimethylfluoren-3-yl)carbazol-3-yl]-1,3-benzoxazole
CID 155366299
2-[4-[3-(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59228230
2-[4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 177074698
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227953
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228018
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 158012983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole (CID 59227970) is 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5o4)cc3)cc21.
What is the InChIKey of 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
The InChIKey is ZWWBRQRZALIAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O/c1-40(2)33-11-5-3-9-29(33)30-21-17-27(24-34(30)40)26-18-22-37-32(23-26)31-10-4-7-13-36(31)42(37)28-19-15-25(16-20-28)39-41-35-12-6-8-14-38(35)43-39/h3-24H,1-2H3.
What are the key properties of 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole has a molecular weight of 552.68 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59227970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).