5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

C68H42N4Si2 — CID 177421172

About 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (PubChem CID 177421172) has the molecular formula C68H42N4Si2 and a molecular weight of 971.28 g/mol. Its IUPAC name is 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• PubChem CID: 177421172
• Molecular Formula: C68H42N4Si2
• Molecular Weight: 971.28 g/mol
• Exact Mass: 970.29
• IUPAC Name: 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• SMILES: c1ccc2c(c1)-c1ccccc1[Si]21c2ccccc2N(c2ccc3c(ccc4nc5ccc6cc(N7c8ccccc8[Si]8(c9ccccc9-c9ccccc98)c8ccccc87)ccc6c5nc43)c2)c2ccccc21
• InChI: InChI=1S/C68H42N4Si2/c1-9-25-59-49(17-1)50-18-2-10-26-60(50)73(59)63-29-13-5-21-55(63)71(56-22-6-14-30-64(56)73)45-35-37-47-43(41-45)33-39-53-67(47)70-68-48-38-36-46(42-44(48)34-40-54(68)69-53)72-57-23-7-15-31-65(57)74(66-32-16-8-24-58(66)72)61-27-11-3-19-51(61)52-20-4-12-28-62(52)74/h1-42H
• InChIKey: YFRSGPHXPVMUOL-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.28
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The IUPAC name of 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (CID 177421172) is 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is c1ccc2c(c1)-c1ccccc1[Si]21c2ccccc2N(c2ccc3c(ccc4nc5ccc6cc(N7c8ccccc8[Si]8(c9ccccc9-c9ccccc98)c8ccccc87)ccc6c5nc43)c2)c2ccccc21.

What is the InChIKey of 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The InChIKey is YFRSGPHXPVMUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N4Si2/c1-9-25-59-49(17-1)50-18-2-10-26-60(50)73(59)63-29-13-5-21-55(63)71(56-22-6-14-30-64(56)73)45-35-37-47-43(41-45)33-39-53-67(47)70-68-48-38-36-46(42-44(48)34-40-54(68)69-53)72-57-23-7-15-31-65(57)74(66-32-16-8-24-58(66)72)61-27-11-3-19-51(61)52-20-4-12-28-62(52)74/h1-42H.

What are the key properties of 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] has a molecular weight of 971.28 g/mol, XLogP of 11.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(19-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 177421172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).