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

C42H29N3SSi — CID 140805819

IUPAC14-[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
SMILESC[Si]1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)c3)c21
InChIInChI=1S/C42H29N3SSi/c1-47(2)36-22-11-8-19-31(36)40-41(47)39(43-42(44-40)26-13-4-3-5-14-26)27-15-12-16-28(25-27)45-32-20-9-6-17-29(32)37-33(45)23-24-35-38(37)30-18-7-10-21-34(30)46-35/h3-25H,1-2H3
InChIKeyAWVQBQSREXFVEQ-UHFFFAOYSA-N
MW635.87 g/mol
LogP10.08
Rot. Bonds3

About 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

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 (PubChem CID 140805819) has the molecular formula C42H29N3SSi and a molecular weight of 635.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID140805819
Molecular FormulaC42H29N3SSi
Molecular Weight635.87 g/mol
Exact Mass635.19
IUPAC Name14-[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
SMILESC[Si]1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)c3)c21
InChIInChI=1S/C42H29N3SSi/c1-47(2)36-22-11-8-19-31(36)40-41(47)39(43-42(44-40)26-13-4-3-5-14-26)27-15-12-16-28(25-27)45-32-20-9-6-17-29(32)37-33(45)23-24-35-38(37)30-18-7-10-21-34(30)46-35/h3-25H,1-2H3
InChIKeyAWVQBQSREXFVEQ-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'}

Analyze 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 with MolForge

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Related Compounds

2-(3-benzo[c]carbazol-7-ylphenyl)-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine
CID 160505311
5,5-dimethyl-4-phenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140804843
5-[3-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 140805562
5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 140805697
5,5-dimethyl-4-phenyl-2-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140805334
14-[3-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]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 156552099
5,5-dimethyl-2-(9-phenylcarbazol-3-yl)-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine;5,5-dimethyl-2-(9-phenylcarbazol-3-yl)-4-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine;5,5-dimethyl-4-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzosilolo[3,2-d]pyrimidine
CID 159465866
7-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
CID 164730307
5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
CID 159917413
17-benzo[c]carbazol-7-yl-14-[3-(4,6-diphenyl-1,3,5-triazin-2-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(20),16,18-nonaene
CID 155006696
5,5-dimethyl-2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[3,2-d]pyrimidine
CID 164730405
17-carbazol-9-yl-14-[4-(4,6-diphenyl-1,3,5-triazin-2-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(20),16,18-nonaene
CID 162477807

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si]1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)c3)c21.
What is the InChIKey of 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?
The InChIKey is AWVQBQSREXFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3SSi/c1-47(2)36-22-11-8-19-31(36)40-41(47)39(43-42(44-40)26-13-4-3-5-14-26)27-15-12-16-28(25-27)45-32-20-9-6-17-29(32)37-33(45)23-24-35-38(37)30-18-7-10-21-34(30)46-35/h3-25H,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 140805819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).