5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline

C57H47N3Si — CID 153440610

About 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline

5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline (PubChem CID 153440610) has the molecular formula C57H47N3Si and a molecular weight of 802.11 g/mol. Its IUPAC name is 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline
• PubChem CID: 153440610
• Molecular Formula: C57H47N3Si
• Molecular Weight: 802.11 g/mol
• Exact Mass: 801.35
• IUPAC Name: 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline
• SMILES: CC[Si]1(CC)c2ccccc2N(c2ccc3cc(N4c5ccccc5C(C)(C)c5cc6c7c8ccccc8ccc7n(-c7ccccc7)c6cc54)ccc3c2)c2ccccc21
• InChI: InChI=1S/C57H47N3Si/c1-5-61(6-2)54-26-16-14-24-49(54)60(50-25-15-17-27-55(50)61)43-32-29-39-34-42(31-28-40(39)35-43)59-48-23-13-12-22-46(48)57(3,4)47-36-45-52(37-53(47)59)58(41-19-8-7-9-20-41)51-33-30-38-18-10-11-21-44(38)56(45)51/h7-37H,5-6H2,1-4H3
• InChIKey: BDBVCDHPSYZDJR-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.11
LogP ≤ 5	14.59
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 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline (CID 153440610) is 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline is CC[Si]1(CC)c2ccccc2N(c2ccc3cc(N4c5ccccc5C(C)(C)c5cc6c7c8ccccc8ccc7n(-c7ccccc7)c6cc54)ccc3c2)c2ccccc21.

What is the InChIKey of 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?

The InChIKey is BDBVCDHPSYZDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N3Si/c1-5-61(6-2)54-26-16-14-24-49(54)60(50-25-15-17-27-55(50)61)43-32-29-39-34-42(31-28-40(39)35-43)59-48-23-13-12-22-46(48)57(3,4)47-36-45-52(37-53(47)59)58(41-19-8-7-9-20-41)51-33-30-38-18-10-11-21-44(38)56(45)51/h7-37H,5-6H2,1-4H3.

What are the key properties of 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?

5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline has a molecular weight of 802.11 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 153440610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).