4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline

C48H31N3S — CID 155157520

IUPAC4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline
SMILESNc1ccc(-c2ccc3c(c2)-c2c(-n4c(-c5ccc6ccccc6c5)nc5ccccc54)cccc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C48H31N3S/c49-35-25-22-31(23-26-35)33-24-27-37-36(29-33)46-40(48(37)38-12-3-7-18-44(38)52-45-19-8-4-13-39(45)48)14-9-17-43(46)51-42-16-6-5-15-41(42)50-47(51)34-21-20-30-10-1-2-11-32(30)28-34/h1-29H,49H2
InChIKeyAMZJXDOXBSLVKX-UHFFFAOYSA-N
MW681.86 g/mol
LogP11.92
Rot. Bonds3

About 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline

4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline (PubChem CID 155157520) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline
PubChem CID155157520
Molecular FormulaC48H31N3S
Molecular Weight681.86 g/mol
Exact Mass681.22
IUPAC Name4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline
SMILESNc1ccc(-c2ccc3c(c2)-c2c(-n4c(-c5ccc6ccccc6c5)nc5ccccc54)cccc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C48H31N3S/c49-35-25-22-31(23-26-35)33-24-27-37-36(29-33)46-40(48(37)38-12-3-7-18-44(38)52-45-19-8-4-13-39(45)48)14-9-17-43(46)51-42-16-6-5-15-41(42)50-47(51)34-21-20-30-10-1-2-11-32(30)28-34/h1-29H,49H2
InChIKeyAMZJXDOXBSLVKX-UHFFFAOYSA-N
XLogP11.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
CID 163926443
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine
CID 155157300
5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
CID 164783790
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine
CID 146215631
4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline
CID 163651311
21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 146615546
5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 155157174
CID 23590277
CID 23590277
N-(4-naphthalen-2-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476072
3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 155157274

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline?
The IUPAC name of 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline (CID 155157520) is 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline?
The canonical SMILES for 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline is Nc1ccc(-c2ccc3c(c2)-c2c(-n4c(-c5ccc6ccccc6c5)nc5ccccc54)cccc2C32c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline?
The InChIKey is AMZJXDOXBSLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c49-35-25-22-31(23-26-35)33-24-27-37-36(29-33)46-40(48(37)38-12-3-7-18-44(38)52-45-19-8-4-13-39(45)48)14-9-17-43(46)51-42-16-6-5-15-41(42)50-47(51)34-21-20-30-10-1-2-11-32(30)28-34/h1-29H,49H2.
What are the key properties of 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline?
4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline has a molecular weight of 681.86 g/mol, XLogP of 11.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline is sourced from PubChem (CID 155157520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).