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

C52H38S — CID 168808737

IUPAC4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
SMILESc1ccc2c3c(ccc2c1)-c1ccc(-c2c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38S/c1-2-11-36-32(10-1)20-23-43-37-22-21-33(29-46(37)52(50(36)43)34-25-30-24-31(27-34)28-35(52)26-30)48-39-13-3-5-15-41(39)49(42-16-6-4-14-40(42)48)45-18-9-17-44-38-12-7-8-19-47(38)53-51(44)45/h1-23,29-31,34-35H,24-28H2
InChIKeyYKEMLKYMINOECP-UHFFFAOYSA-N
MW694.94 g/mol
LogP14.57
Rot. Bonds2

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

4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene (PubChem CID 168808737) has the molecular formula C52H38S and a molecular weight of 694.94 g/mol. Its IUPAC name is 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
PubChem CID168808737
Molecular FormulaC52H38S
Molecular Weight694.94 g/mol
Exact Mass694.27
IUPAC Name4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
SMILESc1ccc2c3c(ccc2c1)-c1ccc(-c2c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38S/c1-2-11-36-32(10-1)20-23-43-37-22-21-33(29-46(37)52(50(36)43)34-25-30-24-31(27-34)28-35(52)26-30)48-39-13-3-5-15-41(39)49(42-16-6-4-14-40(42)48)45-18-9-17-44-38-12-7-8-19-47(38)53-51(44)45/h1-23,29-31,34-35H,24-28H2
InChIKeyYKEMLKYMINOECP-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'}

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Related Compounds

1-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808709
2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 168808994
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
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-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808727
2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
CID 167008835
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808985
8'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808718
4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene
CID 168803836
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
6'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168809005

Frequently Asked Questions

What is the IUPAC name of 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene?
The IUPAC name of 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene (CID 168808737) is 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene.
What is the SMILES notation for 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene?
The canonical SMILES for 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene is c1ccc2c3c(ccc2c1)-c1ccc(-c2c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene?
The InChIKey is YKEMLKYMINOECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38S/c1-2-11-36-32(10-1)20-23-43-37-22-21-33(29-46(37)52(50(36)43)34-25-30-24-31(27-34)28-35(52)26-30)48-39-13-3-5-15-41(39)49(42-16-6-4-14-40(42)48)45-18-9-17-44-38-12-7-8-19-47(38)53-51(44)45/h1-23,29-31,34-35H,24-28H2.
What are the key properties of 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene?
4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-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 4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 168808737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).