6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine

C49H31NS — CID 146215712

IUPAC6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine
SMILESNc1cccc2c1-c1cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C49H31NS/c50-43-24-12-23-42-48(43)38-29-31(27-28-39(38)49(42)40-21-7-9-25-44(40)51-45-26-10-8-22-41(45)49)46-34-16-3-5-18-36(34)47(37-19-6-4-17-35(37)46)33-20-11-14-30-13-1-2-15-32(30)33/h1-29H,50H2
InChIKeyZLNPMJZSGXPWGX-UHFFFAOYSA-N
MW665.86 g/mol
LogP12.89
Rot. Bonds2

About 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine

6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine (PubChem CID 146215712) has the molecular formula C49H31NS and a molecular weight of 665.86 g/mol. Its IUPAC name is 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine.

Molecular Properties

Compound Name6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine
PubChem CID146215712
Molecular FormulaC49H31NS
Molecular Weight665.86 g/mol
Exact Mass665.22
IUPAC Name6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine
SMILESNc1cccc2c1-c1cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C49H31NS/c50-43-24-12-23-42-48(43)38-29-31(27-28-39(38)49(42)40-21-7-9-25-44(40)51-45-26-10-8-22-41(45)49)46-34-16-3-5-18-36(34)47(37-19-6-4-17-35(37)46)33-20-11-14-30-13-1-2-15-32(30)33/h1-29H,50H2
InChIKeyZLNPMJZSGXPWGX-UHFFFAOYSA-N
XLogP12.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[10-(3,5-diphenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine
CID 146215717
4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine
CID 146215833
5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine
CID 146215631
2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]
CID 167178487
3'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485119
4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170036712
6-[10-(9,9'-spirobi[fluorene]-3-yl)anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712147
9'-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962964
9-[3-[9-[3,5-bis(10-naphthalen-1-ylanthracen-9-yl)phenyl]fluoren-9-yl]-5-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[3-[9-[3,5-bis[10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]phenyl]fluoren-9-yl]-5-[10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]phenyl]-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracene
CID 159691196
11-methylspiro[benzo[c]fluorene-7,9'-thioxanthene]
CID 155036548
9-naphthalen-2-yl-10-[4-[9-(4-naphthalen-1-ylphenyl)fluoren-9-yl]phenyl]anthracene
CID 123292733
17'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 161366156

Frequently Asked Questions

What is the IUPAC name of 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine?
The IUPAC name of 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine (CID 146215712) is 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine.
What is the SMILES notation for 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine?
The canonical SMILES for 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine is Nc1cccc2c1-c1cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc1C21c2ccccc2Sc2ccccc21.
What is the InChIKey of 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine?
The InChIKey is ZLNPMJZSGXPWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS/c50-43-24-12-23-42-48(43)38-29-31(27-28-39(38)49(42)40-21-7-9-25-44(40)51-45-26-10-8-22-41(45)49)46-34-16-3-5-18-36(34)47(37-19-6-4-17-35(37)46)33-20-11-14-30-13-1-2-15-32(30)33/h1-29H,50H2.
What are the key properties of 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine?
6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine has a molecular weight of 665.86 g/mol, XLogP of 12.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-4-amine is sourced from PubChem (CID 146215712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).