4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene

C55H32S — CID 122413304

IUPAC4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene
SMILESc1cc(-c2ccc3c(c2)c2ccccc2c2cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C55H32S/c1-2-16-38-37(15-1)45-30-34(33-13-11-14-35(29-33)36-21-12-22-44-43-20-6-10-26-53(43)56-54(36)44)27-28-39(45)47-32-52-48(31-46(38)47)42-19-5-9-25-51(42)55(52)49-23-7-3-17-40(49)41-18-4-8-24-50(41)55/h1-32H
InChIKeyHHLVFAJLTJUFMI-UHFFFAOYSA-N
MW724.93 g/mol
LogP15.19
Rot. Bonds2

About 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene

4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene (PubChem CID 122413304) has the molecular formula C55H32S and a molecular weight of 724.93 g/mol. Its IUPAC name is 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene
PubChem CID122413304
Molecular FormulaC55H32S
Molecular Weight724.93 g/mol
Exact Mass724.22
IUPAC Name4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene
SMILESc1cc(-c2ccc3c(c2)c2ccccc2c2cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C55H32S/c1-2-16-38-37(15-1)45-30-34(33-13-11-14-35(29-33)36-21-12-22-44-43-20-6-10-26-53(43)56-54(36)44)27-28-39(45)47-32-52-48(31-46(38)47)42-19-5-9-25-51(42)55(52)49-23-7-3-17-40(49)41-18-4-8-24-50(41)55/h1-32H
InChIKeyHHLVFAJLTJUFMI-UHFFFAOYSA-N
XLogP15.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.93
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene with MolForge

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Related Compounds

4-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-yldibenzothiophene
CID 122413296
4-spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yldibenzothiophene
CID 87946143
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
20'-(3-triphenylen-2-ylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]
CID 159754407
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688456
N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308696
4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene
CID 88558298
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219

Frequently Asked Questions

What is the IUPAC name of 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene?
The IUPAC name of 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene (CID 122413304) is 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene.
What is the SMILES notation for 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene?
The canonical SMILES for 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene is c1cc(-c2ccc3c(c2)c2ccccc2c2cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene?
The InChIKey is HHLVFAJLTJUFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32S/c1-2-16-38-37(15-1)45-30-34(33-13-11-14-35(29-33)36-21-12-22-44-43-20-6-10-26-53(43)56-54(36)44)27-28-39(45)47-32-52-48(31-46(38)47)42-19-5-9-25-51(42)55(52)49-23-7-3-17-40(49)41-18-4-8-24-50(41)55/h1-32H.
What are the key properties of 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene?
4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene has a molecular weight of 724.93 g/mol, XLogP of 15.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene is sourced from PubChem (CID 122413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).