2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole

C38H22ClNO — CID 138606986

IUPAC2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
SMILESClc1ccc(-c2nc3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3o2)cc1
InChIInChI=1S/C38H22ClNO/c39-26-17-13-23(14-18-26)37-40-35-20-16-25(22-36(35)41-37)24-15-19-30-29-9-3-6-12-33(29)38(34(30)21-24)31-10-4-1-7-27(31)28-8-2-5-11-32(28)38/h1-22H
InChIKeyXIIFUNONGIJKOG-UHFFFAOYSA-N
MW544.05 g/mol
LogP10.16
Rot. Bonds2

About 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole

2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole (PubChem CID 138606986) has the molecular formula C38H22ClNO and a molecular weight of 544.05 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
PubChem CID138606986
Molecular FormulaC38H22ClNO
Molecular Weight544.05 g/mol
Exact Mass543.14
IUPAC Name2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
SMILESClc1ccc(-c2nc3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3o2)cc1
InChIInChI=1S/C38H22ClNO/c39-26-17-13-23(14-18-26)37-40-35-20-16-25(22-36(35)41-37)24-15-19-30-29-9-3-6-12-33(29)38(34(30)21-24)31-10-4-1-7-27(31)28-8-2-5-11-32(28)38/h1-22H
InChIKeyXIIFUNONGIJKOG-UHFFFAOYSA-N
XLogP10.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130264027
2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
CID 170168600
2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227982
2-phenyl-6-(9-phenylfluoren-9-yl)-1,3-benzoxazole
CID 146581616
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 164803864
2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
CID 164783824
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-6-amine
CID 168731450
6-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-2-quinolin-6-yl-1,3-benzoxazole
CID 130440836
6-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]fluoren-9-yl]-2-phenyl-1,3-benzoxazole
CID 146582036
2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole
CID 158012071
2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole
CID 146581854
2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(3-phenylphenyl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(4-phenylphenyl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(9,9'-spirobi[fluorene]-2-yl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 158826530

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole (CID 138606986) is 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole is Clc1ccc(-c2nc3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
The InChIKey is XIIFUNONGIJKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22ClNO/c39-26-17-13-23(14-18-26)37-40-35-20-16-25(22-36(35)41-37)24-15-19-30-29-9-3-6-12-33(29)38(34(30)21-24)31-10-4-1-7-27(31)28-8-2-5-11-32(28)38/h1-22H.
What are the key properties of 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole has a molecular weight of 544.05 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 138606986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).