2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline

C113H66N4S3 — CID 157125814

IUPAC2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline
SMILESc1ccc(-c2ccc(-c3cccc4c3-c3sc5ccccc5c3C43c4ccccc4-c4ccccc43)cc2)nc1.c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3cccc4cccnc34)cc2-c2sc3ccccc3c21.c1ccc2c(c1)-c1sc3ccccc3c1C21c2ccccc2-c2c(-c3ccc4ccc5cccnc5c4n3)cccc21
InChIInChI=1S/C39H22N2S.C38H23NS.C36H21NS/c1-4-14-29-25(10-1)34-27(32-21-20-24-19-18-23-9-8-22-40-36(23)37(24)41-32)13-7-16-31(34)39(29)30-15-5-2-11-26(30)38-35(39)28-12-3-6-17-33(28)42-38;1-4-14-30-27(10-1)28-11-2-5-15-31(28)38(30)32-16-9-13-26(24-19-21-25(22-20-24)33-17-7-8-23-39-33)35(32)37-36(38)29-12-3-6-18-34(29)40-37;1-4-15-29-25(11-1)26-12-2-5-16-30(26)36(29)31-19-18-23(24-14-7-9-22-10-8-20-37-34(22)24)21-28(31)35-33(36)27-13-3-6-17-32(27)38-35/h1-22H;1-23H;1-21H
InChIKeyAIMMCCYHWZRXMA-UHFFFAOYSA-N
MW1576.00 g/mol
LogP29.44
Rot. Bonds4

About 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline

2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline (PubChem CID 157125814) has the molecular formula C113H66N4S3 and a molecular weight of 1576.00 g/mol. Its IUPAC name is 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline.

Molecular Properties

Compound Name2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline
PubChem CID157125814
Molecular FormulaC113H66N4S3
Molecular Weight1576.00 g/mol
Exact Mass1574.44
IUPAC Name2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline
SMILESc1ccc(-c2ccc(-c3cccc4c3-c3sc5ccccc5c3C43c4ccccc4-c4ccccc43)cc2)nc1.c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3cccc4cccnc34)cc2-c2sc3ccccc3c21.c1ccc2c(c1)-c1sc3ccccc3c1C21c2ccccc2-c2c(-c3ccc4ccc5cccnc5c4n3)cccc21
InChIInChI=1S/C39H22N2S.C38H23NS.C36H21NS/c1-4-14-29-25(10-1)34-27(32-21-20-24-19-18-23-9-8-22-40-36(23)37(24)41-32)13-7-16-31(34)39(29)30-15-5-2-11-26(30)38-35(39)28-12-3-6-17-33(28)42-38;1-4-14-30-27(10-1)28-11-2-5-15-31(28)38(30)32-16-9-13-26(24-19-21-25(22-20-24)33-17-7-8-23-39-33)35(32)37-36(38)29-12-3-6-18-34(29)40-37;1-4-15-29-25(11-1)26-12-2-5-16-30(26)36(29)31-19-18-23(24-14-7-9-22-10-8-20-37-34(22)24)21-28(31)35-33(36)27-13-3-6-17-32(27)38-35/h1-22H;1-23H;1-21H
InChIKeyAIMMCCYHWZRXMA-UHFFFAOYSA-N
XLogP29.44
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001576.00
LogP ≤ 529.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline?
The IUPAC name of 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline (CID 157125814) is 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline.
What is the SMILES notation for 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline?
The canonical SMILES for 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline is c1ccc(-c2ccc(-c3cccc4c3-c3sc5ccccc5c3C43c4ccccc4-c4ccccc43)cc2)nc1.c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3cccc4cccnc34)cc2-c2sc3ccccc3c21.c1ccc2c(c1)-c1sc3ccccc3c1C21c2ccccc2-c2c(-c3ccc4ccc5cccnc5c4n3)cccc21.
What is the InChIKey of 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline?
The InChIKey is AIMMCCYHWZRXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2S.C38H23NS.C36H21NS/c1-4-14-29-25(10-1)34-27(32-21-20-24-19-18-23-9-8-22-40-36(23)37(24)41-32)13-7-16-31(34)39(29)30-15-5-2-11-26(30)38-35(39)28-12-3-6-17-33(28)42-38;1-4-14-30-27(10-1)28-11-2-5-15-31(28)38(30)32-16-9-13-26(24-19-21-25(22-20-24)33-17-7-8-23-39-33)35(32)37-36(38)29-12-3-6-18-34(29)40-37;1-4-15-29-25(11-1)26-12-2-5-16-30(26)36(29)31-19-18-23(24-14-7-9-22-10-8-20-37-34(22)24)21-28(31)35-33(36)27-13-3-6-17-32(27)38-35/h1-22H;1-23H;1-21H.
What are the key properties of 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline?
2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline has a molecular weight of 1576.00 g/mol, XLogP of 29.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline is sourced from PubChem (CID 157125814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).