[4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane

C40H34BNSi — CID 162700916

About [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane

[4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane (PubChem CID 162700916) has the molecular formula C40H34BNSi and a molecular weight of 567.62 g/mol. Its IUPAC name is [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane
• PubChem CID: 162700916
• Molecular Formula: C40H34BNSi
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.26
• IUPAC Name: [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane
• SMILES: C[Si](C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2C3c2ccccc2)cc1
• InChI: InChI=1S/C40H34BNSi/c1-43(2,3)32-24-22-28(23-25-32)30-26-34-39(29-14-6-4-7-15-29)33-18-10-11-19-35(33)41-36-20-12-13-21-37(36)42(38(27-30)40(34)41)31-16-8-5-9-17-31/h4-27,39H,1-3H3
• InChIKey: BLENBQGYJVVZTL-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane?

The IUPAC name of [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane (CID 162700916) is [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane.

What is the SMILES notation for [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane?

The canonical SMILES for [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane is C[Si](C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2C3c2ccccc2)cc1.

What is the InChIKey of [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane?

The InChIKey is BLENBQGYJVVZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BNSi/c1-43(2,3)32-24-22-28(23-25-32)30-26-34-39(29-14-6-4-7-15-29)33-18-10-11-19-35(33)41-36-20-12-13-21-37(36)42(38(27-30)40(34)41)31-16-8-5-9-17-31/h4-27,39H,1-3H3.

What are the key properties of [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane?

[4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane has a molecular weight of 567.62 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(8,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-trimethylsilane is sourced from PubChem (CID 162700916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).