3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran

C53H34O — CID 166096400

IUPAC3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran
SMILESC[C@@H](c1ccc2c(c1)oc1ccccc12)C1Cc2cccc3c4cc5c(cc4c4cccc1c4c23)-c1ccccc1C51c2ccccc2-c2ccccc21
InChIInChI=1S/C53H34O/c1-30(31-24-25-37-36-16-5-9-23-49(36)54-50(37)27-31)41-26-32-12-10-17-39-43-29-48-44(28-42(43)40-19-11-18-38(41)52(40)51(32)39)35-15-4-8-22-47(35)53(48)45-20-6-2-13-33(45)34-14-3-7-21-46(34)53/h2-25,27-30,41H,26H2,1H3/t30-,41?/m0/s1
InChIKeyRSVOVSBDWWCCER-NABFJGANSA-N
MW686.85 g/mol
LogP13.83
Rot. Bonds2

About 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran

3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran (PubChem CID 166096400) has the molecular formula C53H34O and a molecular weight of 686.85 g/mol. Its IUPAC name is 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran.

Molecular Properties

Compound Name3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran
PubChem CID166096400
Molecular FormulaC53H34O
Molecular Weight686.85 g/mol
Exact Mass686.26
IUPAC Name3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran
SMILESC[C@@H](c1ccc2c(c1)oc1ccccc12)C1Cc2cccc3c4cc5c(cc4c4cccc1c4c23)-c1ccccc1C51c2ccccc2-c2ccccc21
InChIInChI=1S/C53H34O/c1-30(31-24-25-37-36-16-5-9-23-49(36)54-50(37)27-31)41-26-32-12-10-17-39-43-29-48-44(28-42(43)40-19-11-18-38(41)52(40)51(32)39)35-15-4-8-22-47(35)53(48)45-20-6-2-13-33(45)34-14-3-7-21-46(34)53/h2-25,27-30,41H,26H2,1H3/t30-,41?/m0/s1
InChIKeyRSVOVSBDWWCCER-NABFJGANSA-N
XLogP13.83
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran with MolForge

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Related Compounds

spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]
CID 166096305
ethane;spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]-2-ylboronic acid
CID 166096275
3'-dibenzofuran-3-ylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483755
CID 129022969
CID 129022969
CID 129023259
CID 129023259
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308762
CID 129022952
CID 129022952
N-dibenzofuran-3-yl-N-(2-phenylphenyl)spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463123
7-N',17-N'-di(dibenzofuran-4-yl)-7-N',17-N'-bis(4-propan-2-ylphenyl)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 137494601
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzofuran-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463025
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130463071
N,N-bis(2-phenylphenyl)spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130463062

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran?
The IUPAC name of 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran (CID 166096400) is 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran.
What is the SMILES notation for 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran?
The canonical SMILES for 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran is C[C@@H](c1ccc2c(c1)oc1ccccc12)C1Cc2cccc3c4cc5c(cc4c4cccc1c4c23)-c1ccccc1C51c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran?
The InChIKey is RSVOVSBDWWCCER-NABFJGANSA-N. The full InChI is InChI=1S/C53H34O/c1-30(31-24-25-37-36-16-5-9-23-49(36)54-50(37)27-31)41-26-32-12-10-17-39-43-29-48-44(28-42(43)40-19-11-18-38(41)52(40)51(32)39)35-15-4-8-22-47(35)53(48)45-20-6-2-13-33(45)34-14-3-7-21-46(34)53/h2-25,27-30,41H,26H2,1H3/t30-,41?/m0/s1.
What are the key properties of 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran?
3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran has a molecular weight of 686.85 g/mol, XLogP of 13.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-spiro[fluorene-9,11'-heptacyclo[13.10.2.02,14.04,12.05,10.019,27.022,26]heptacosa-1(26),2,4(12),5,7,9,13,15,17,19(27),22,24-dodecaene]-21'-ylethyl]dibenzofuran is sourced from PubChem (CID 166096400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).