5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

C39H25BN2 — CID 90069955

About 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (PubChem CID 90069955) has the molecular formula C39H25BN2 and a molecular weight of 532.46 g/mol. Its IUPAC name is 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
• PubChem CID: 90069955
• Molecular Formula: C39H25BN2
• Molecular Weight: 532.46 g/mol
• Exact Mass: 532.21
• IUPAC Name: 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
• SMILES: c1cncc(-c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4cc(-c5cccc6ccccc56)ccc4N23)c1
• InChI: InChI=1S/C39H25BN2/c1-2-12-30-26(9-1)10-7-15-31(30)28-19-21-39-35(24-28)33-14-4-6-17-37(33)40-36-16-5-3-13-32(36)34-23-27(18-20-38(34)42(39)40)29-11-8-22-41-25-29/h1-25H
• InChIKey: LLVBFZDDSIUFRK-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	8.47
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-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

The IUPAC name of 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (CID 90069955) is 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.

What is the SMILES notation for 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

The canonical SMILES for 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is c1cncc(-c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4cc(-c5cccc6ccccc56)ccc4N23)c1.

What is the InChIKey of 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

The InChIKey is LLVBFZDDSIUFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25BN2/c1-2-12-30-26(9-1)10-7-15-31(30)28-19-21-39-35(24-28)33-14-4-6-17-37(33)40-36-16-5-3-13-32(36)34-23-27(18-20-38(34)42(39)40)29-11-8-22-41-25-29/h1-25H.

What are the key properties of 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene has a molecular weight of 532.46 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is sourced from PubChem (CID 90069955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).