2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole

C51H40N2O2 — CID 135250050

IUPAC2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole
SMILESCC1(C)CN=C(c2cccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(-c5cccc(C6=NCC(C)(C)O6)c5)ccc34)c2)O1
InChIInChI=1S/C51H40N2O2/c1-49(2)29-52-47(54-49)36-13-9-11-31(26-36)33-19-22-38-35(25-33)21-24-42-41-23-20-34(32-12-10-14-37(27-32)48-53-30-50(3,4)55-48)28-45(41)51(46(38)42)43-17-7-5-15-39(43)40-16-6-8-18-44(40)51/h5-28H,29-30H2,1-4H3
InChIKeyUHACTCJUCXFQED-UHFFFAOYSA-N
MW712.89 g/mol
LogP11.63
Rot. Bonds4

About 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole

2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole (PubChem CID 135250050) has the molecular formula C51H40N2O2 and a molecular weight of 712.89 g/mol. Its IUPAC name is 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole
PubChem CID135250050
Molecular FormulaC51H40N2O2
Molecular Weight712.89 g/mol
Exact Mass712.31
IUPAC Name2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole
SMILESCC1(C)CN=C(c2cccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(-c5cccc(C6=NCC(C)(C)O6)c5)ccc34)c2)O1
InChIInChI=1S/C51H40N2O2/c1-49(2)29-52-47(54-49)36-13-9-11-31(26-36)33-19-22-38-35(25-33)21-24-42-41-23-20-34(32-12-10-14-37(27-32)48-53-30-50(3,4)55-48)28-45(41)51(46(38)42)43-17-7-5-15-39(43)40-16-6-8-18-44(40)51/h5-28H,29-30H2,1-4H3
InChIKeyUHACTCJUCXFQED-UHFFFAOYSA-N
XLogP11.63
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole with MolForge

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Related Compounds

3-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 166034437
5,5-dimethyl-2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4H-1,3-oxazole
CID 135249621
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl-1,3,5-triazine
CID 155465480
3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 145144872
2,4-diphenyl-6-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)-1,3,5-triazine
CID 137494788
17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
CID 140962092
2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole
CID 135250102
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700
5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile
CID 118397676
2,4-diphenyl-6-[4-[17'-[3-(6-phenyl-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-7'-yl]phenyl]pyrimidine
CID 137492982
3-(3,5-dinaphthalen-2-ylphenyl)-11,11-diphenylbenzo[a]fluorene
CID 166034195
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole?
The IUPAC name of 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole (CID 135250050) is 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole.
What is the SMILES notation for 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole?
The canonical SMILES for 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole is CC1(C)CN=C(c2cccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(-c5cccc(C6=NCC(C)(C)O6)c5)ccc34)c2)O1.
What is the InChIKey of 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole?
The InChIKey is UHACTCJUCXFQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N2O2/c1-49(2)29-52-47(54-49)36-13-9-11-31(26-36)33-19-22-38-35(25-33)21-24-42-41-23-20-34(32-12-10-14-37(27-32)48-53-30-50(3,4)55-48)28-45(41)51(46(38)42)43-17-7-5-15-39(43)40-16-6-8-18-44(40)51/h5-28H,29-30H2,1-4H3.
What are the key properties of 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole?
2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole has a molecular weight of 712.89 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole is sourced from PubChem (CID 135250050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).