3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium

C27H20NO+ — CID 22968152

IUPAC3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccc3c(c2)Cc2ccccc2-3)COc2c1cccc2-c1ccccc1
InChIInChI=1S/C27H20NO/c1-2-7-19(8-3-1)26-12-6-10-21-17-28(18-29-27(21)26)23-13-14-25-22(16-23)15-20-9-4-5-11-24(20)25/h1-14,16-17H,15,18H2/q+1
InChIKeyJJCXMKAAXSYYRF-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.04
Rot. Bonds2

About 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium

3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968152) has the molecular formula C27H20NO+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968152
Molecular FormulaC27H20NO+
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccc3c(c2)Cc2ccccc2-3)COc2c1cccc2-c1ccccc1
InChIInChI=1S/C27H20NO/c1-2-7-19(8-3-1)26-12-6-10-21-17-28(18-29-27(21)26)23-13-14-25-22(16-23)15-20-9-4-5-11-24(20)25/h1-14,16-17H,15,18H2/q+1
InChIKeyJJCXMKAAXSYYRF-UHFFFAOYSA-N
XLogP6.04
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium
CID 91289766
3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
CID 160783134
3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile
CID 22968572
9-(9H-fluoren-2-yl)-10-phenylanthracene
CID 59866453
2-[3-(9H-fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158076538
2-[4-[[4-(9H-fluoren-2-yl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]-9H-fluorene
CID 164833806
1,1'-biphenyl;9H-fluorene;hydrazine
CID 157286275
3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
CID 22968424
3-(9H-fluoren-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 146386867
2-[4-[(3-phenylphenyl)methyl]phenyl]-9H-fluorene
CID 142614829
ethane;9-(9H-fluoren-2-yl)-10-phenylanthracene
CID 91469252
nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4(16),5,8,10,12,14,19,21(33),22,25,27,29,31-pentadecaene
CID 59863436

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968152) is 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccc3c(c2)Cc2ccccc2-3)COc2c1cccc2-c1ccccc1.
What is the InChIKey of 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is JJCXMKAAXSYYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO/c1-2-7-19(8-3-1)26-12-6-10-21-17-28(18-29-27(21)26)23-13-14-25-22(16-23)15-20-9-4-5-11-24(20)25/h1-14,16-17H,15,18H2/q+1.
What are the key properties of 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium?
3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 374.46 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).