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

C33H29BN2Si — CID 163412714

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

trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane (PubChem CID 163412714) has the molecular formula C33H29BN2Si and a molecular weight of 492.51 g/mol. Its IUPAC name is trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane.

Molecular Properties

• Compound Name: trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane
• PubChem CID: 163412714
• Molecular Formula: C33H29BN2Si
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.22
• IUPAC Name: trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane
• SMILES: C[Si](C)(C)c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C33H29BN2Si/c1-37(2,3)26-22-20-25(21-23-26)36-30-17-10-8-15-28(30)34-27-14-7-9-16-29(27)35(24-12-5-4-6-13-24)31-18-11-19-32(36)33(31)34/h4-23H,1-3H3
• InChIKey: YUSJPGPOQLTLDJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane (CID 163412714) is trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane.

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

The canonical SMILES for trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane is C[Si](C)(C)c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1.

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

The InChIKey is YUSJPGPOQLTLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN2Si/c1-37(2,3)26-22-20-25(21-23-26)36-30-17-10-8-15-28(30)34-27-14-7-9-16-29(27)35(24-12-5-4-6-13-24)31-18-11-19-32(36)33(31)34/h4-23H,1-3H3.

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

trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane has a molecular weight of 492.51 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane is sourced from PubChem (CID 163412714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).