2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole

C39H27NO — CID 126702170

IUPAC2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESCC1(c2nc3ccccc3o2)C=CC(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=CC1
InChIInChI=1S/C39H27NO/c1-38(37-40-35-16-8-9-17-36(35)41-37)22-20-25(21-23-38)26-18-19-30-29-12-4-7-15-33(29)39(34(30)24-26)31-13-5-2-10-27(31)28-11-3-6-14-32(28)39/h2-22,24H,23H2,1H3
InChIKeyHMOSHJKRMVURQP-UHFFFAOYSA-N
MW525.65 g/mol
LogP9.47
Rot. Bonds2

About 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole

2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (PubChem CID 126702170) has the molecular formula C39H27NO and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
PubChem CID126702170
Molecular FormulaC39H27NO
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESCC1(c2nc3ccccc3o2)C=CC(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=CC1
InChIInChI=1S/C39H27NO/c1-38(37-40-35-16-8-9-17-36(35)41-37)22-20-25(21-23-38)26-18-19-30-29-12-4-7-15-33(29)39(34(30)24-26)31-13-5-2-10-27(31)28-11-3-6-14-32(28)39/h2-22,24H,23H2,1H3
InChIKeyHMOSHJKRMVURQP-UHFFFAOYSA-N
XLogP9.47
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
CID 170168600
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-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227982
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
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-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 71108881
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
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
2-[3-(1,3-benzoxazol-2-yl)-5-[4-quinolin-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176740336
2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
CID 164783824

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (CID 126702170) is 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is CC1(c2nc3ccccc3o2)C=CC(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=CC1.
What is the InChIKey of 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The InChIKey is HMOSHJKRMVURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NO/c1-38(37-40-35-16-8-9-17-36(35)41-37)22-20-25(21-23-38)26-18-19-30-29-12-4-7-15-33(29)39(34(30)24-26)31-13-5-2-10-27(31)28-11-3-6-14-32(28)39/h2-22,24H,23H2,1H3.
What are the key properties of 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole has a molecular weight of 525.65 g/mol, XLogP of 9.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(9,9'-spirobi[fluorene]-2-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 126702170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).