9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine

C39H29NSSi — CID 147184268

IUPAC9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2-3)c2ccccc21
InChIInChI=1S/C39H29NSSi/c1-39(2)29-14-4-6-16-31(29)40(32-17-7-5-15-30(32)39)26-23-24-28-27-13-3-10-20-35(27)42(38(28)25-26)36-21-11-8-18-33(36)41-34-19-9-12-22-37(34)42/h3-25H,1-2H3
InChIKeyCAEDVNPETSHSQW-UHFFFAOYSA-N
MW571.82 g/mol
LogP7.62
Rot. Bonds1

About 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine

9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine (PubChem CID 147184268) has the molecular formula C39H29NSSi and a molecular weight of 571.82 g/mol. Its IUPAC name is 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine.

Molecular Properties

Compound Name9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
PubChem CID147184268
Molecular FormulaC39H29NSSi
Molecular Weight571.82 g/mol
Exact Mass571.18
IUPAC Name9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2-3)c2ccccc21
InChIInChI=1S/C39H29NSSi/c1-39(2)29-14-4-6-16-31(29)40(32-17-7-5-15-30(32)39)26-23-24-28-27-13-3-10-20-35(27)42(38(28)25-26)36-21-11-8-18-33(36)41-34-19-9-12-22-37(34)42/h3-25H,1-2H3
InChIKeyCAEDVNPETSHSQW-UHFFFAOYSA-N
XLogP7.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.82
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-10-spiro[benzo[b][1,4]benzoxasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147956721
10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278333
12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]
CID 177278071
10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]
CID 177278326
2,7,10,10-tetramethyl-5'-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[anthracene-9,12'-benzo[b]acridine]
CID 177278200
9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]
CID 177277982
10,10-dimethyl-10'-phenyl-21-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-acridine]
CID 177278321
10-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-9,9-dimethylacridine;10-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)phenothiazine;10-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)phenoxazine
CID 160939064
21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-10,10-dimethylspiro[21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]
CID 177278238
9',9'-dimethyl-10-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]
CID 177278389
10-(9'-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278203
10-spiro[benzo[b][1]benzosilole-5,11'-naphtho[1,2-b][1]benzosilole]-3-ylspiro[acridine-9,9'-thioxanthene]
CID 177278048

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine?
The IUPAC name of 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine (CID 147184268) is 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine.
What is the SMILES notation for 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine?
The canonical SMILES for 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine is CC1(C)c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2-3)c2ccccc21.
What is the InChIKey of 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine?
The InChIKey is CAEDVNPETSHSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29NSSi/c1-39(2)29-14-4-6-16-31(29)40(32-17-7-5-15-30(32)39)26-23-24-28-27-13-3-10-20-35(27)42(38(28)25-26)36-21-11-8-18-33(36)41-34-19-9-12-22-37(34)42/h3-25H,1-2H3.
What are the key properties of 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine?
9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine has a molecular weight of 571.82 g/mol, XLogP of 7.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine is sourced from PubChem (CID 147184268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).