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

C58H42S — CID 168808994

IUPAC2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
SMILESc1ccc2c3c(ccc2c1)-c1ccc(-c2c4ccccc4c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H42S/c1-2-10-43-37(9-1)21-25-50-44-24-22-40(33-52(44)58(57(43)50)41-28-34-27-35(30-41)31-42(58)29-34)56-48-14-5-3-12-46(48)55(47-13-4-6-15-49(47)56)38-19-17-36(18-20-38)39-23-26-54-51(32-39)45-11-7-8-16-53(45)59-54/h1-26,32-35,41-42H,27-31H2
InChIKeyCFJFCIPSNUXOCW-UHFFFAOYSA-N
MW771.04 g/mol
LogP16.24
Rot. Bonds3

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

2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene (PubChem CID 168808994) has the molecular formula C58H42S and a molecular weight of 771.04 g/mol. Its IUPAC name is 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
PubChem CID168808994
Molecular FormulaC58H42S
Molecular Weight771.04 g/mol
Exact Mass770.30
IUPAC Name2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
SMILESc1ccc2c3c(ccc2c1)-c1ccc(-c2c4ccccc4c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H42S/c1-2-10-43-37(9-1)21-25-50-44-24-22-40(33-52(44)58(57(43)50)41-28-34-27-35(30-41)31-42(58)29-34)56-48-14-5-3-12-46(48)55(47-13-4-6-15-49(47)56)38-19-17-36(18-20-38)39-23-26-54-51(32-39)45-11-7-8-16-53(45)59-54/h1-26,32-35,41-42H,27-31H2
InChIKeyCFJFCIPSNUXOCW-UHFFFAOYSA-N
XLogP16.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.04
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]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-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808737
1-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808709
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
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
8'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808718
2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
CID 167008835
2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808727
2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164819295
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene?
The IUPAC name of 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene (CID 168808994) is 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene.
What is the SMILES notation for 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene?
The canonical SMILES for 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene is c1ccc2c3c(ccc2c1)-c1ccc(-c2c4ccccc4c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene?
The InChIKey is CFJFCIPSNUXOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42S/c1-2-10-43-37(9-1)21-25-50-44-24-22-40(33-52(44)58(57(43)50)41-28-34-27-35(30-41)31-42(58)29-34)56-48-14-5-3-12-46(48)55(47-13-4-6-15-49(47)56)38-19-17-36(18-20-38)39-23-26-54-51(32-39)45-11-7-8-16-53(45)59-54/h1-26,32-35,41-42H,27-31H2.
What are the key properties of 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene?
2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene has a molecular weight of 771.04 g/mol, XLogP of 16.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene is sourced from PubChem (CID 168808994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).