12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C45H26O — CID 177126719

IUPAC12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4ccccc34)c3cccc-2c13
InChIInChI=1S/C45H26O/c1-2-11-30-27(10-1)20-23-37-33-22-21-28(29-24-25-42-43-35(29)15-9-16-36(43)34-14-5-8-19-41(34)46-42)26-40(33)45(44(30)37)38-17-6-3-12-31(38)32-13-4-7-18-39(32)45/h1-26H
InChIKeySLOLCFXDWVLZSJ-UHFFFAOYSA-N
MW582.70 g/mol
LogP11.78
Rot. Bonds1

About 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 177126719) has the molecular formula C45H26O and a molecular weight of 582.70 g/mol. Its IUPAC name is 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

Compound Name12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
PubChem CID177126719
Molecular FormulaC45H26O
Molecular Weight582.70 g/mol
Exact Mass582.20
IUPAC Name12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4ccccc34)c3cccc-2c13
InChIInChI=1S/C45H26O/c1-2-11-30-27(10-1)20-23-37-33-22-21-28(29-24-25-42-43-35(29)15-9-16-36(43)34-14-5-8-19-41(34)46-42)26-40(33)45(44(30)37)38-17-6-3-12-31(38)32-13-4-7-18-39(32)45/h1-26H
InChIKeySLOLCFXDWVLZSJ-UHFFFAOYSA-N
XLogP11.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene with MolForge

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Related Compounds

12-(9,9'-spirobi[fluorene]-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170013597
2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]
CID 170037139
12-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030590
4-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015453
5-spiro[benzo[a]fluorene-11,9'-fluorene]-3'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015285
15-[4-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177127535
2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylspiro[benzo[b]xanthene-12,9'-fluorene]
CID 170021111
12-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126905
12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044941
12-(8-pyren-1-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046271
9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 177127137
2'-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-4-ylspiro[fluorene-9,9'-xanthene]
CID 170037298

Frequently Asked Questions

What is the IUPAC name of 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The IUPAC name of 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 177126719) is 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.
What is the SMILES notation for 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The canonical SMILES for 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc2c(c1)Oc1ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4ccccc34)c3cccc-2c13.
What is the InChIKey of 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The InChIKey is SLOLCFXDWVLZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26O/c1-2-11-30-27(10-1)20-23-37-33-22-21-28(29-24-25-42-43-35(29)15-9-16-36(43)34-14-5-8-19-41(34)46-42)26-40(33)45(44(30)37)38-17-6-3-12-31(38)32-13-4-7-18-39(32)45/h1-26H.
What are the key properties of 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 582.70 g/mol, XLogP of 11.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 177126719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).