4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine

C49H35N3Si — CID 140805195

About 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine

4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140805195) has the molecular formula C49H35N3Si and a molecular weight of 693.93 g/mol. Its IUPAC name is 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 140805195
• Molecular Formula: C49H35N3Si
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.26
• IUPAC Name: 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)nc2c1[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C49H35N3Si/c1-49(2)38-27-15-12-24-35(38)43-39(49)30-31-41-44(43)36-25-13-16-28-40(36)52(41)48-46-45(50-47(51-48)32-18-6-3-7-19-32)37-26-14-17-29-42(37)53(46,33-20-8-4-9-21-33)34-22-10-5-11-23-34/h3-31H,1-2H3
• InChIKey: CBHLTHREMQKUHM-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	8.90
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 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine (CID 140805195) is 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?

The canonical SMILES for 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)nc2c1[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2.

What is the InChIKey of 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?

The InChIKey is CBHLTHREMQKUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3Si/c1-49(2)38-27-15-12-24-35(38)43-39(49)30-31-41-44(43)36-25-13-16-28-40(36)52(41)48-46-45(50-47(51-48)32-18-6-3-7-19-32)37-26-14-17-29-42(37)53(46,33-20-8-4-9-21-33)34-22-10-5-11-23-34/h3-31H,1-2H3.

What are the key properties of 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?

4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 693.93 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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)-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140805195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).