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

C45H26O — CID 177127719

IUPAC3-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
SMILESc1ccc2c(c1)-c1cccc(-c3cccc4c3-c3cccc5cccc(c35)O4)c1C21c2ccccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H26O/c1-2-14-29-27(11-1)25-26-35-31-16-4-6-22-38(31)45(43(29)35)37-21-5-3-15-30(37)33-18-9-19-34(44(33)45)32-17-10-24-40-42(32)36-20-7-12-28-13-8-23-39(46-40)41(28)36/h1-26H
InChIKeyXVVCRECVNJMUGJ-UHFFFAOYSA-N
MW582.70 g/mol
LogP11.78
Rot. Bonds1

About 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

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 (PubChem CID 177127719) has the molecular formula C45H26O and a molecular weight of 582.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID177127719
Molecular FormulaC45H26O
Molecular Weight582.70 g/mol
Exact Mass582.20
IUPAC Name3-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
SMILESc1ccc2c(c1)-c1cccc(-c3cccc4c3-c3cccc5cccc(c35)O4)c1C21c2ccccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H26O/c1-2-14-29-27(11-1)25-26-35-31-16-4-6-22-38(31)45(43(29)35)37-21-5-3-15-30(37)33-18-9-19-34(44(33)45)32-17-10-24-40-42(32)36-20-7-12-28-13-8-23-39(46-40)41(28)36/h1-26H
InChIKeyXVVCRECVNJMUGJ-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]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 with MolForge

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Related Compounds

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
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
9,9-dimethyl-1-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 170019541
11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]
CID 177127643
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
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
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
9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 177127137
2'-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 170031817
spiro[hexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene-18,9'-xanthene]
CID 171742859
1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 155333385
N-phenanthren-2-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1cccc(-c3cccc4c3-c3cccc5cccc(c35)O4)c1C21c2ccccc2-c2ccc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is XVVCRECVNJMUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26O/c1-2-14-29-27(11-1)25-26-35-31-16-4-6-22-38(31)45(43(29)35)37-21-5-3-15-30(37)33-18-9-19-34(44(33)45)32-17-10-24-40-42(32)36-20-7-12-28-13-8-23-39(46-40)41(28)36/h1-26H.
What are the key properties of 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?
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 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]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 is sourced from PubChem (CID 177127719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).