4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline

C44H29N3S — CID 163926443

IUPAC4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
SMILESNc1ccc(-c2cccc3c2-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C44H29N3S/c45-30-24-21-28(22-25-30)32-13-10-16-36-42(32)33-26-23-29(43-46-38-17-6-7-18-39(38)47(43)31-11-2-1-3-12-31)27-37(33)44(36)34-14-4-8-19-40(34)48-41-20-9-5-15-35(41)44/h1-27H,45H2
InChIKeyREWUBLBRAXVCKW-UHFFFAOYSA-N
MW631.80 g/mol
LogP10.77
Rot. Bonds3

About 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline

4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline (PubChem CID 163926443) has the molecular formula C44H29N3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline.

Molecular Properties

Compound Name4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
PubChem CID163926443
Molecular FormulaC44H29N3S
Molecular Weight631.80 g/mol
Exact Mass631.21
IUPAC Name4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
SMILESNc1ccc(-c2cccc3c2-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C44H29N3S/c45-30-24-21-28(22-25-30)32-13-10-16-36-42(32)33-26-23-29(43-46-38-17-6-7-18-39(38)47(43)31-11-2-1-3-12-31)27-37(33)44(36)34-14-4-8-19-40(34)48-41-20-9-5-15-35(41)44/h1-27H,45H2
InChIKeyREWUBLBRAXVCKW-UHFFFAOYSA-N
XLogP10.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 510.77
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-[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
2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine
CID 155157300
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
4-[5-(2-naphthalen-2-ylbenzimidazol-1-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]aniline
CID 155157520
3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 155157274
1-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylbenzimidazole
CID 146495716
1-[3-[4-(2',7'-diphenyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 118688264
4-(4-aminophenyl)-3-(1-phenylbenzimidazol-2-yl)aniline
CID 175047355
5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 155157174
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
2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287426
[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine
CID 158566318

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline?
The IUPAC name of 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline (CID 163926443) is 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline.
What is the SMILES notation for 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline?
The canonical SMILES for 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline is Nc1ccc(-c2cccc3c2-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2C32c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline?
The InChIKey is REWUBLBRAXVCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S/c45-30-24-21-28(22-25-30)32-13-10-16-36-42(32)33-26-23-29(43-46-38-17-6-7-18-39(38)47(43)31-11-2-1-3-12-31)27-37(33)44(36)34-14-4-8-19-40(34)48-41-20-9-5-15-35(41)44/h1-27H,45H2.
What are the key properties of 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline?
4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline has a molecular weight of 631.80 g/mol, XLogP of 10.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline is sourced from PubChem (CID 163926443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).