2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene

C52H38S — CID 167008835

IUPAC2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
SMILESc1cc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2c(c1)C1(c3cc4ccccc4cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38S/c1-2-11-33-29-46-44(27-32(33)10-1)51-42(17-9-18-45(51)52(46)35-23-30-22-31(25-35)26-36(52)24-30)50-40-15-5-3-13-38(40)49(39-14-4-6-16-41(39)50)34-20-21-48-43(28-34)37-12-7-8-19-47(37)53-48/h1-21,27-31,35-36H,22-26H2
InChIKeyWEEOQYPMSICYLE-UHFFFAOYSA-N
MW694.94 g/mol
LogP14.57
Rot. Bonds2

About 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene

2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene (PubChem CID 167008835) has the molecular formula C52H38S and a molecular weight of 694.94 g/mol. Its IUPAC name is 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
PubChem CID167008835
Molecular FormulaC52H38S
Molecular Weight694.94 g/mol
Exact Mass694.27
IUPAC Name2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
SMILESc1cc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2c(c1)C1(c3cc4ccccc4cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38S/c1-2-11-33-29-46-44(27-32(33)10-1)51-42(17-9-18-45(51)52(46)35-23-30-22-31(25-35)26-36(52)24-30)50-40-15-5-3-13-38(40)49(39-14-4-6-16-41(39)50)34-20-21-48-43(28-34)37-12-7-8-19-47(37)53-48/h1-21,27-31,35-36H,22-26H2
InChIKeyWEEOQYPMSICYLE-UHFFFAOYSA-N
XLogP14.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene 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

4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808869
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164970031
2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 168808994
2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline
CID 168803674
4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808737
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164819295
1-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808709
2'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808985
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440

Frequently Asked Questions

What is the IUPAC name of 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene?
The IUPAC name of 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene (CID 167008835) is 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene.
What is the SMILES notation for 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene?
The canonical SMILES for 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene is c1cc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2c(c1)C1(c3cc4ccccc4cc3-2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene?
The InChIKey is WEEOQYPMSICYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38S/c1-2-11-33-29-46-44(27-32(33)10-1)51-42(17-9-18-45(51)52(46)35-23-30-22-31(25-35)26-36(52)24-30)50-40-15-5-3-13-38(40)49(39-14-4-6-16-41(39)50)34-20-21-48-43(28-34)37-12-7-8-19-47(37)53-48/h1-21,27-31,35-36H,22-26H2.
What are the key properties of 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene?
2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene has a molecular weight of 694.94 g/mol, XLogP of 14.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 167008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).