5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene

C48H30BN — CID 90069879

About 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene

5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene (PubChem CID 90069879) has the molecular formula C48H30BN and a molecular weight of 631.59 g/mol. Its IUPAC name is 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene
• PubChem CID: 90069879
• Molecular Formula: C48H30BN
• Molecular Weight: 631.59 g/mol
• Exact Mass: 631.25
• IUPAC Name: 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4-c4cc(-c5ccccc5)cc5c6cc(-c7ccccc7)cc-3c6n2c45)cc1
• InChI: InChI=1S/C48H30BN/c1-5-13-31(14-6-1)35-21-23-39-41-25-37(33-17-9-3-10-18-33)27-43-44-28-38(34-19-11-4-12-20-34)26-42-40-24-22-36(32-15-7-2-8-16-32)30-46(40)49(45(39)29-35)50(47(41)43)48(42)44/h1-30H
• InChIKey: DEVXAQHNAUDXHG-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.59
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

The IUPAC name of 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene (CID 90069879) is 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene.

What is the SMILES notation for 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

The canonical SMILES for 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene is c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4-c4cc(-c5ccccc5)cc5c6cc(-c7ccccc7)cc-3c6n2c45)cc1.

What is the InChIKey of 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

The InChIKey is DEVXAQHNAUDXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN/c1-5-13-31(14-6-1)35-21-23-39-41-25-37(33-17-9-3-10-18-33)27-43-44-28-38(34-19-11-4-12-20-34)26-42-40-24-22-36(32-15-7-2-8-16-32)30-46(40)49(45(39)29-35)50(47(41)43)48(42)44/h1-30H.

What are the key properties of 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene has a molecular weight of 631.59 g/mol, XLogP of 11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene is sourced from PubChem (CID 90069879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).