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

C49H28O — CID 177126818

IUPAC16-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
SMILESc1ccc2c(c1)-c1c(-c3ccc4c5c(cccc35)-c3cc5ccccc5cc3O4)cccc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C49H28O/c1-2-12-31-28-45-39(27-30(31)11-1)37-19-9-18-35-32(25-26-44(50-45)48(35)37)34-20-10-24-43-47(34)38-16-4-6-22-41(38)49(43)40-21-5-3-15-33(40)36-17-7-13-29-14-8-23-42(49)46(29)36/h1-28H
InChIKeyLEKYKFWUKNCKFL-UHFFFAOYSA-N
MW632.76 g/mol
LogP12.93
Rot. Bonds1

About 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

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 (PubChem CID 177126818) has the molecular formula C49H28O and a molecular weight of 632.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID177126818
Molecular FormulaC49H28O
Molecular Weight632.76 g/mol
Exact Mass632.21
IUPAC Name16-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
SMILESc1ccc2c(c1)-c1c(-c3ccc4c5c(cccc35)-c3cc5ccccc5cc3O4)cccc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C49H28O/c1-2-12-31-28-45-39(27-30(31)11-1)37-19-9-18-35-32(25-26-44(50-45)48(35)37)34-20-10-24-43-47(34)38-16-4-6-22-41(38)49(43)40-21-5-3-15-33(40)36-17-7-13-29-14-8-23-42(49)46(29)36/h1-28H
InChIKeyLEKYKFWUKNCKFL-UHFFFAOYSA-N
XLogP12.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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
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
11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]
CID 177127643
12-(9,9-diphenylfluoren-4-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170035516
12-naphtho[2,3-b][1]benzofuran-1-yl-4-spiro[benzo[c]fluorene-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 170033790
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
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-(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
9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
CID 170018464
12-dibenzofuran-1-yl-4-(9,9-diphenylfluoren-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 170035361
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1c(-c3ccc4c5c(cccc35)-c3cc5ccccc5cc3O4)cccc1C21c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of 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?
The InChIKey is LEKYKFWUKNCKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28O/c1-2-12-31-28-45-39(27-30(31)11-1)37-19-9-18-35-32(25-26-44(50-45)48(35)37)34-20-10-24-43-47(34)38-16-4-6-22-41(38)49(43)40-21-5-3-15-33(40)36-17-7-13-29-14-8-23-42(49)46(29)36/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 632.76 g/mol, XLogP of 12.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177126818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).