5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline

C56H31NS — CID 122631592

IUPAC5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4ccc5c(-c6cccc7ncccc67)ccc6ccc3c4c65)cc1C21c2ccccc2-c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C56H31NS/c1-4-14-47-38(9-1)40-25-22-34(29-49(40)56(47)48-15-5-2-10-39(48)45-31-53-46(30-50(45)56)42-11-3-6-17-52(42)58-53)35-23-18-32-21-27-44-37(24-19-33-20-26-43(35)54(32)55(33)44)36-12-7-16-51-41(36)13-8-28-57-51/h1-31H
InChIKeyKVGWVURNKZCRKP-UHFFFAOYSA-N
MW749.94 g/mol
LogP15.18
Rot. Bonds2

About 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline

5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline (PubChem CID 122631592) has the molecular formula C56H31NS and a molecular weight of 749.94 g/mol. Its IUPAC name is 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline.

Molecular Properties

Compound Name5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline
PubChem CID122631592
Molecular FormulaC56H31NS
Molecular Weight749.94 g/mol
Exact Mass749.22
IUPAC Name5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4ccc5c(-c6cccc7ncccc67)ccc6ccc3c4c65)cc1C21c2ccccc2-c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C56H31NS/c1-4-14-47-38(9-1)40-25-22-34(29-49(40)56(47)48-15-5-2-10-39(48)45-31-53-46(30-50(45)56)42-11-3-6-17-52(42)58-53)35-23-18-32-21-27-44-37(24-19-33-20-26-43(35)54(32)55(33)44)36-12-7-16-51-41(36)13-8-28-57-51/h1-31H
InChIKeyKVGWVURNKZCRKP-UHFFFAOYSA-N
XLogP15.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzofuran-11,5'-indeno[1,2-b]pyridine];7'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine];7'-(6-phenylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzofuran-11,5'-indeno[1,2-b]pyridine];7'-(6-phenylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]
CID 159794709
7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]
CID 122631539
8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]
CID 140945746
3-pyren-1-yldibenzothiophene
CID 139479782
2-quinolin-4-ylspiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 163458201
7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine]
CID 122618095
7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]
CID 122631535
4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573636
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573571
5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164793121
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494

Frequently Asked Questions

What is the IUPAC name of 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline?
The IUPAC name of 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline (CID 122631592) is 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline.
What is the SMILES notation for 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline?
The canonical SMILES for 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline is c1ccc2c(c1)-c1ccc(-c3ccc4ccc5c(-c6cccc7ncccc67)ccc6ccc3c4c65)cc1C21c2ccccc2-c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline?
The InChIKey is KVGWVURNKZCRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31NS/c1-4-14-47-38(9-1)40-25-22-34(29-49(40)56(47)48-15-5-2-10-39(48)45-31-53-46(30-50(45)56)42-11-3-6-17-52(42)58-53)35-23-18-32-21-27-44-37(24-19-33-20-26-43(35)54(32)55(33)44)36-12-7-16-51-41(36)13-8-28-57-51/h1-31H.
What are the key properties of 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline?
5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline has a molecular weight of 749.94 g/mol, XLogP of 15.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline is sourced from PubChem (CID 122631592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).