5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile

C51H32BN3 — CID 163432989

About 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile (PubChem CID 163432989) has the molecular formula C51H32BN3 and a molecular weight of 697.65 g/mol. Its IUPAC name is 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile.

Molecular Properties

• Compound Name: 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
• PubChem CID: 163432989
• Molecular Formula: C51H32BN3
• Molecular Weight: 697.65 g/mol
• Exact Mass: 697.27
• IUPAC Name: 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
• SMILES: N#Cc1cc2c3c(c1)N(c1ccc4ccccc4c1)c1cc4ccccc4cc1B3c1ccc(N3c4ccccc4CCc4ccccc43)c3cccc-2c13
• InChI: InChI=1S/C51H32BN3/c53-31-32-26-42-40-16-9-17-41-47(55-45-18-7-5-11-34(45)20-21-35-12-6-8-19-46(35)55)25-24-43(50(40)41)52-44-29-37-14-3-4-15-38(37)30-48(44)54(49(27-32)51(42)52)39-23-22-33-10-1-2-13-36(33)28-39/h1-19,22-30H,20-21H2
• InChIKey: ASCGKTHJRFQKJJ-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.65
LogP ≤ 5	10.87
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-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?

The IUPAC name of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile (CID 163432989) is 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile.

What is the SMILES notation for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?

The canonical SMILES for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile is N#Cc1cc2c3c(c1)N(c1ccc4ccccc4c1)c1cc4ccccc4cc1B3c1ccc(N3c4ccccc4CCc4ccccc43)c3cccc-2c13.

What is the InChIKey of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?

The InChIKey is ASCGKTHJRFQKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32BN3/c53-31-32-26-42-40-16-9-17-41-47(55-45-18-7-5-11-34(45)20-21-35-12-6-8-19-46(35)55)25-24-43(50(40)41)52-44-29-37-14-3-4-15-38(37)30-48(44)54(49(27-32)51(42)52)39-23-22-33-10-1-2-13-36(33)28-39/h1-19,22-30H,20-21H2.

What are the key properties of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile has a molecular weight of 697.65 g/mol, XLogP of 10.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile is sourced from PubChem (CID 163432989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).