2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine

C55H39N3Si — CID 140805610

About 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine

2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140805610) has the molecular formula C55H39N3Si and a molecular weight of 770.02 g/mol. Its IUPAC name is 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140805610
• Molecular Formula: C55H39N3Si
• Molecular Weight: 770.02 g/mol
• Exact Mass: 769.29
• IUPAC Name: 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)c3c(n2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)c1
• InChI: InChI=1S/C55H39N3Si/c1-55(2)44-30-15-12-27-41(44)49-45(55)33-34-47-50(49)42-28-13-16-31-46(42)58(47)38-22-18-21-37(35-38)53-56-52(36-19-6-3-7-20-36)51-43-29-14-17-32-48(43)59(54(51)57-53,39-23-8-4-9-24-39)40-25-10-5-11-26-40/h3-35H,1-2H3
• InChIKey: WVMODBXARDRCER-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.02
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine (CID 140805610) is 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)c3c(n2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)c1.

What is the InChIKey of 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine?

The InChIKey is WVMODBXARDRCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3Si/c1-55(2)44-30-15-12-27-41(44)49-45(55)33-34-47-50(49)42-28-13-16-31-46(42)58(47)38-22-18-21-37(35-38)53-56-52(36-19-6-3-7-20-36)51-43-29-14-17-32-48(43)59(54(51)57-53,39-23-8-4-9-24-39)40-25-10-5-11-26-40/h3-35H,1-2H3.

What are the key properties of 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine?

2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 770.02 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140805610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).