4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]

C56H40S — CID 145291766

IUPAC4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
SMILESCC1(C)c2ccccc2-c2ccc(CC(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4c3sc3ccccc43)cc21
InChIInChI=1S/C56H40S/c1-55(2)46-22-10-6-17-39(46)40-32-27-35(34-50(40)55)33-45(38-30-28-37(29-31-38)36-15-4-3-5-16-36)41-21-14-25-49-52(41)42-18-7-11-23-47(42)56(49)48-24-12-8-19-43(48)53-44-20-9-13-26-51(44)57-54(53)56/h3-32,34,45H,33H2,1-2H3
InChIKeyHFFJKEMOHODJTM-UHFFFAOYSA-N
MW745.00 g/mol
LogP14.59
Rot. Bonds5

About 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]

4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole] (PubChem CID 145291766) has the molecular formula C56H40S and a molecular weight of 745.00 g/mol. Its IUPAC name is 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole].

Molecular Properties

Compound Name4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
PubChem CID145291766
Molecular FormulaC56H40S
Molecular Weight745.00 g/mol
Exact Mass744.29
IUPAC Name4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
SMILESCC1(C)c2ccccc2-c2ccc(CC(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4c3sc3ccccc43)cc21
InChIInChI=1S/C56H40S/c1-55(2)46-22-10-6-17-39(46)40-32-27-35(34-50(40)55)33-45(38-30-28-37(29-31-38)36-15-4-3-5-16-36)41-21-14-25-49-52(41)42-18-7-11-23-47(42)56(49)48-24-12-8-19-43(48)53-44-20-9-13-26-51(44)57-54(53)56/h3-32,34,45H,33H2,1-2H3
InChIKeyHFFJKEMOHODJTM-UHFFFAOYSA-N
XLogP14.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.00
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
4'-[(9,9-dimethylfluoren-2-yl)-(4-phenylphenyl)methyl]-9,9'-spirobi[fluorene]
CID 140941835
4'-[2-(4-dibenzothiophen-4-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)ethyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15-octaene-13,9'-fluorene]
CID 139354022
spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 134529610
2-N-phenyl-2-N,8-N',8-N'-tris(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529798
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529499
2-[2-(9,9-dimethylfluoren-2-yl)-2-(4-phenylphenyl)ethyl]-9,9-bis(3-fluorophenyl)-6-(4-phenylphenyl)fluorene
CID 146644661
3-[3-(6,6,9,9,11,11-hexamethyl-7,8-dihydrobenzo[b]fluoren-3-yl)-3-(9,9'-spirobi[fluorene]-4'-yl)propyl]dibenzothiophene
CID 167269546
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529484
2'-[4-(9,9-dimethylfluoren-2-yl)-3-(2-methyl-4-phenylphenyl)butyl]-5'-phenyl-9,9'-spirobi[fluorene]
CID 142521242
CID 146439545
CID 146439545
2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine
CID 134529459

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]?
The IUPAC name of 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole] (CID 145291766) is 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole].
What is the SMILES notation for 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]?
The canonical SMILES for 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole] is CC1(C)c2ccccc2-c2ccc(CC(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4c3sc3ccccc43)cc21.
What is the InChIKey of 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]?
The InChIKey is HFFJKEMOHODJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40S/c1-55(2)46-22-10-6-17-39(46)40-32-27-35(34-50(40)55)33-45(38-30-28-37(29-31-38)36-15-4-3-5-16-36)41-21-14-25-49-52(41)42-18-7-11-23-47(42)56(49)48-24-12-8-19-43(48)53-44-20-9-13-26-51(44)57-54(53)56/h3-32,34,45H,33H2,1-2H3.
What are the key properties of 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]?
4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole] has a molecular weight of 745.00 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole] is sourced from PubChem (CID 145291766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).