3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C45H26O — CID 170014620

IUPAC3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)-c1c(-c3cccc4c3-c3cccc5cccc(c35)O4)cccc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C45H26O/c1-3-21-35-29(15-1)30-17-5-11-27-13-7-23-37(41(27)30)45(35)36-22-4-2-16-33(36)43-31(18-9-24-38(43)45)32-19-10-26-40-44(32)34-20-6-12-28-14-8-25-39(46-40)42(28)34/h1-26H
InChIKeyFCSXJGWDXWJZIF-UHFFFAOYSA-N
MW582.70 g/mol
LogP11.78
Rot. Bonds1

About 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 170014620) has the molecular formula C45H26O and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID170014620
Molecular FormulaC45H26O
Molecular Weight582.70 g/mol
Exact Mass582.20
IUPAC Name3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)-c1c(-c3cccc4c3-c3cccc5cccc(c35)O4)cccc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C45H26O/c1-3-21-35-29(15-1)30-17-5-11-27-13-7-23-37(41(27)30)45(35)36-22-4-2-16-33(36)43-31(18-9-24-38(43)45)32-19-10-26-40-44(32)34-20-6-12-28-14-8-25-39(46-40)42(28)34/h1-26H
InChIKeyFCSXJGWDXWJZIF-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 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]
CID 177127643
3-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 177127719
15-(9,9'-spirobi[fluorene]-4'-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177127905
16-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-12-oxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 177126818
11-spiro[benzo[a]phenalene-7,9'-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 170014946
9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
CID 170018464
3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170021443
10-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170035840
4-dibenzofuran-2-yl-12-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170035915
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
4-naphtho[1,2-b][1]benzofuran-7-yl-12-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170035913
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

Frequently Asked Questions

What is the IUPAC name of 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 170014620) is 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc2c(c1)-c1c(-c3cccc4c3-c3cccc5cccc(c35)O4)cccc1C21c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is FCSXJGWDXWJZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26O/c1-3-21-35-29(15-1)30-17-5-11-27-13-7-23-37(41(27)30)45(35)36-22-4-2-16-33(36)43-31(18-9-24-38(43)45)32-19-10-26-40-44(32)34-20-6-12-28-14-8-25-39(46-40)42(28)34/h1-26H.
What are the key properties of 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),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 3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 170014620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).