2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline

C56H40N2S — CID 168803632

IUPAC2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline
SMILESc1cc(-c2nc(-c3cccc4ccccc34)c3ccc4ccccc4c3n2)c2c(c1)C1(c3cc(-c4ccc5c(c4)sc4ccccc45)ccc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C56H40N2S/c1-3-12-40-34(9-1)11-7-15-44(40)54-47-24-19-35-10-2-4-13-41(35)53(47)57-55(58-54)46-16-8-17-48-52(46)45-23-21-36(37-20-22-43-42-14-5-6-18-50(42)59-51(43)31-37)30-49(45)56(48)38-26-32-25-33(28-38)29-39(56)27-32/h1-24,30-33,38-39H,25-29H2
InChIKeyRUXYIVOHQHJYTO-UHFFFAOYSA-N
MW773.02 g/mol
LogP15.03
Rot. Bonds3

About 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline

2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline (PubChem CID 168803632) has the molecular formula C56H40N2S and a molecular weight of 773.02 g/mol. Its IUPAC name is 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline.

Molecular Properties

Compound Name2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline
PubChem CID168803632
Molecular FormulaC56H40N2S
Molecular Weight773.02 g/mol
Exact Mass772.29
IUPAC Name2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline
SMILESc1cc(-c2nc(-c3cccc4ccccc34)c3ccc4ccccc4c3n2)c2c(c1)C1(c3cc(-c4ccc5c(c4)sc4ccccc45)ccc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C56H40N2S/c1-3-12-40-34(9-1)11-7-15-44(40)54-47-24-19-35-10-2-4-13-41(35)53(47)57-55(58-54)46-16-8-17-48-52(46)45-23-21-36(37-20-22-43-42-14-5-6-18-50(42)59-51(43)31-37)30-49(45)56(48)38-26-32-25-33(28-38)29-39(56)27-32/h1-24,30-33,38-39H,25-29H2
InChIKeyRUXYIVOHQHJYTO-UHFFFAOYSA-N
XLogP15.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline 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

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
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
CID 168803784
2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
CID 167008835
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-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
CID 168803726
1-(5'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803722
2-dibenzothiophen-3-yl-9-(4-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-1-yl)carbazole
CID 164810146
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
N-(3,4-diphenylphenyl)-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
CID 163486217
2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 168808994
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-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline?
The IUPAC name of 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline (CID 168803632) is 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline.
What is the SMILES notation for 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline?
The canonical SMILES for 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline is c1cc(-c2nc(-c3cccc4ccccc34)c3ccc4ccccc4c3n2)c2c(c1)C1(c3cc(-c4ccc5c(c4)sc4ccccc45)ccc3-2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline?
The InChIKey is RUXYIVOHQHJYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2S/c1-3-12-40-34(9-1)11-7-15-44(40)54-47-24-19-35-10-2-4-13-41(35)53(47)57-55(58-54)46-16-8-17-48-52(46)45-23-21-36(37-20-22-43-42-14-5-6-18-50(42)59-51(43)31-37)30-49(45)56(48)38-26-32-25-33(28-38)29-39(56)27-32/h1-24,30-33,38-39H,25-29H2.
What are the key properties of 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline?
2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline has a molecular weight of 773.02 g/mol, XLogP of 15.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline is sourced from PubChem (CID 168803632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).