7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole

C42H29N3SSi — CID 164730307

IUPAC7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESC[Si]1(C)c2cc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)c21
InChIInChI=1S/C42H29N3SSi/c1-47(2)38-23-28(45-34-19-11-9-17-29(34)32-24-33-30-18-10-12-20-36(30)46-37(33)25-35(32)45)21-22-31(38)40-41(47)39(26-13-5-3-6-14-26)43-42(44-40)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyZJZLEAYVYHGORY-UHFFFAOYSA-N
MW635.87 g/mol
LogP10.08
Rot. Bonds3

About 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole

7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 164730307) has the molecular formula C42H29N3SSi and a molecular weight of 635.87 g/mol. Its IUPAC name is 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
PubChem CID164730307
Molecular FormulaC42H29N3SSi
Molecular Weight635.87 g/mol
Exact Mass635.19
IUPAC Name7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESC[Si]1(C)c2cc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)c21
InChIInChI=1S/C42H29N3SSi/c1-47(2)38-23-28(45-34-19-11-9-17-29(34)32-24-33-30-18-10-12-20-36(30)46-37(33)25-35(32)45)21-22-31(38)40-41(47)39(26-13-5-3-6-14-26)43-42(44-40)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyZJZLEAYVYHGORY-UHFFFAOYSA-N
XLogP10.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole
CID 164730389
5,5-dimethyl-2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[3,2-d]pyrimidine
CID 164730405
11-(2,4-diphenylquinazolin-6-yl)-[1]benzothiolo[3,2-b]carbazole
CID 147747131
9-carbazol-9-yl-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 155006788
5,5-dimethyl-4-phenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140804843
14-[3-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140805819
7-[4-[4-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630835
7-(2,3-diphenylquinoxalin-6-yl)-[1]benzothiolo[2,3-b]carbazole
CID 154952453
12-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzofuro[2,3-a]carbazole
CID 164730372
4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine
CID 154010418
5,5-dimethyl-2-[3-(7-methylindolo[2,3-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine
CID 140805854
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 154946577

Frequently Asked Questions

What is the IUPAC name of 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole (CID 164730307) is 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole is C[Si]1(C)c2cc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)c21.
What is the InChIKey of 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is ZJZLEAYVYHGORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3SSi/c1-47(2)38-23-28(45-34-19-11-9-17-29(34)32-24-33-30-18-10-12-20-36(30)46-37(33)25-35(32)45)21-22-31(38)40-41(47)39(26-13-5-3-6-14-26)43-42(44-40)27-15-7-4-8-16-27/h3-25H,1-2H3.
What are the key properties of 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole?
7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 635.87 g/mol, XLogP of 10.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 164730307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).