4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene

C55H32S2 — CID 88558324

IUPAC4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene
SMILESC1=Cc2c(sc3ccccc23)C(c2ccc3c(c2)C2(c4cc(-c5cccc6c5sc5ccccc56)ccc4-3)c3cccc4c5ccccc5c5cccc2c5c34)C1
InChIInChI=1S/C55H32S2/c1-2-12-36-35(11-1)41-17-9-21-45-51(41)52-42(36)18-10-22-46(52)55(45)47-29-31(33-15-7-19-43-39-13-3-5-23-49(39)56-53(33)43)25-27-37(47)38-28-26-32(30-48(38)55)34-16-8-20-44-40-14-4-6-24-50(40)57-54(34)44/h1-15,17-30,34H,16H2
InChIKeyRNLMNFUCEIJRTD-UHFFFAOYSA-N
MW757.00 g/mol
LogP15.62
Rot. Bonds2

About 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene

4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene (PubChem CID 88558324) has the molecular formula C55H32S2 and a molecular weight of 757.00 g/mol. Its IUPAC name is 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene
PubChem CID88558324
Molecular FormulaC55H32S2
Molecular Weight757.00 g/mol
Exact Mass756.19
IUPAC Name4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene
SMILESC1=Cc2c(sc3ccccc23)C(c2ccc3c(c2)C2(c4cc(-c5cccc6c5sc5ccccc56)ccc4-3)c3cccc4c5ccccc5c5cccc2c5c34)C1
InChIInChI=1S/C55H32S2/c1-2-12-36-35(11-1)41-17-9-21-45-51(41)52-42(36)18-10-22-46(52)55(45)47-29-31(33-15-7-19-43-39-13-3-5-23-49(39)56-53(33)43)25-27-37(47)38-28-26-32(30-48(38)55)34-16-8-20-44-40-14-4-6-24-50(40)57-54(34)44/h1-15,17-30,34H,16H2
InChIKeyRNLMNFUCEIJRTD-UHFFFAOYSA-N
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene with MolForge

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Related Compounds

4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
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-(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
3-dibenzofuran-3-yl-9-(3-dibenzothiophen-4-ylphenyl)-6-(3,4-dihydrodibenzothiophen-4-yl)carbazole
CID 145108674
4-phenyl-6-[4-(9-phenylfluoren-9-yl)phenyl]-3,4-dihydrodibenzothiophene
CID 67121719
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
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-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688456
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
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
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene?
The IUPAC name of 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene (CID 88558324) is 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene.
What is the SMILES notation for 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene?
The canonical SMILES for 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene is C1=Cc2c(sc3ccccc23)C(c2ccc3c(c2)C2(c4cc(-c5cccc6c5sc5ccccc56)ccc4-3)c3cccc4c5ccccc5c5cccc2c5c34)C1.
What is the InChIKey of 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene?
The InChIKey is RNLMNFUCEIJRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32S2/c1-2-12-36-35(11-1)41-17-9-21-45-51(41)52-42(36)18-10-22-46(52)55(45)47-29-31(33-15-7-19-43-39-13-3-5-23-49(39)56-53(33)43)25-27-37(47)38-28-26-32(30-48(38)55)34-16-8-20-44-40-14-4-6-24-50(40)57-54(34)44/h1-15,17-30,34H,16H2.
What are the key properties of 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene?
4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene has a molecular weight of 757.00 g/mol, XLogP of 15.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,4-dihydrodibenzothiophen-4-yl)spiro[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]-2-yl]dibenzothiophene is sourced from PubChem (CID 88558324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).