5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

C74H78B2N2Si — CID 159369539

About 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 159369539) has the molecular formula C74H78B2N2Si and a molecular weight of 1045.16 g/mol. Its IUPAC name is 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 159369539
• Molecular Formula: C74H78B2N2Si
• Molecular Weight: 1045.16 g/mol
• Exact Mass: 1044.61
• IUPAC Name: 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)N1c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cccc(c31)B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C74H78B2N2Si/c1-45(2)53-40-58(47(5)6)72(59(41-53)48(7)8)75-62-28-21-22-31-66(62)78-69-44-55(34-35-63(69)76(65-30-23-29-64(75)74(65)78)73-60(49(9)10)42-54(46(3)4)43-61(73)50(11)12)77-67-36-32-51(13)38-70(67)79(56-24-17-15-18-25-56,57-26-19-16-20-27-57)71-39-52(14)33-37-68(71)77/h15-50H,1-14H3
• InChIKey: PBKNZTKZEMCEQA-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.16
LogP ≤ 5	13.33
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 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 159369539) is 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)N1c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cccc(c31)B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is PBKNZTKZEMCEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78B2N2Si/c1-45(2)53-40-58(47(5)6)72(59(41-53)48(7)8)75-62-28-21-22-31-66(62)78-69-44-55(34-35-63(69)76(65-30-23-29-64(75)74(65)78)73-60(49(9)10)42-54(46(3)4)43-61(73)50(11)12)77-67-36-32-51(13)38-70(67)79(56-24-17-15-18-25-56,57-26-19-16-20-27-57)71-39-52(14)33-37-68(71)77/h15-50H,1-14H3.

What are the key properties of 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 1045.16 g/mol, XLogP of 13.33, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 159369539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).