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

C45H26O — CID 170015453

IUPAC4-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
SMILESc1ccc2c(c1)-c1cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c1C21c2ccccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H26O/c1-2-13-30-27(10-1)22-24-36-33-15-4-6-20-39(33)45(43(30)36)38-19-5-3-14-32(38)35-18-9-16-31(44(35)45)29-23-25-40-37(26-29)34-17-7-11-28-12-8-21-41(46-40)42(28)34/h1-26H
InChIKeyUMAWENAKYKQKGQ-UHFFFAOYSA-N
MW582.70 g/mol
LogP11.78
Rot. Bonds1

About 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

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 (PubChem CID 170015453) has the molecular formula C45H26O and a molecular weight of 582.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170015453
Molecular FormulaC45H26O
Molecular Weight582.70 g/mol
Exact Mass582.20
IUPAC Name4-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
SMILESc1ccc2c(c1)-c1cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c1C21c2ccccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H26O/c1-2-13-30-27(10-1)22-24-36-33-15-4-6-20-39(33)45(43(30)36)38-19-5-3-14-32(38)35-18-9-16-31(44(35)45)29-23-25-40-37(26-29)34-17-7-11-28-12-8-21-41(46-40)42(28)34/h1-26H
InChIKeyUMAWENAKYKQKGQ-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 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 with MolForge

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Related Compounds

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
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
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
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
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-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 171046100
4-(4-benzo[a]anthracen-7-ylnaphthalen-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 171045127
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
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
1-(11,11-diphenylbenzo[a]fluoren-9-yl)-9,9-diphenylxanthene
CID 170029352
9,9-dimethyl-1-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 170019541
2'-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 170031817

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c1C21c2ccccc2-c2ccc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is UMAWENAKYKQKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26O/c1-2-13-30-27(10-1)22-24-36-33-15-4-6-20-39(33)45(43(30)36)38-19-5-3-14-32(38)35-18-9-16-31(44(35)45)29-23-25-40-37(26-29)34-17-7-11-28-12-8-21-41(46-40)42(28)34/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170015453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).