26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

C58H39BN4 — CID 165381763

About 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (PubChem CID 165381763) has the molecular formula C58H39BN4 and a molecular weight of 802.79 g/mol. Its IUPAC name is 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• PubChem CID: 165381763
• Molecular Formula: C58H39BN4
• Molecular Weight: 802.79 g/mol
• Exact Mass: 802.33
• IUPAC Name: 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• SMILES: c1ccc(N2c3ccccc3N(c3cccc4ccccc34)c3cc4c5c(c32)N(c2cccnc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C58H39BN4/c1-4-22-41(23-5-1)58(42-24-6-2-7-25-42)46-30-12-13-31-48(46)59-49-32-14-15-33-51(49)62(44-28-19-37-60-39-44)57-55(59)47(58)38-54-56(57)61(43-26-8-3-9-27-43)52-34-16-17-35-53(52)63(54)50-36-18-21-40-20-10-11-29-45(40)50/h1-39H
• InChIKey: JWEJVEPQGLHFOQ-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 22.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.79
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The IUPAC name of 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (CID 165381763) is 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

What is the SMILES notation for 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The canonical SMILES for 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is c1ccc(N2c3ccccc3N(c3cccc4ccccc34)c3cc4c5c(c32)N(c2cccnc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The InChIKey is JWEJVEPQGLHFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39BN4/c1-4-22-41(23-5-1)58(42-24-6-2-7-25-42)46-30-12-13-31-48(46)59-49-32-14-15-33-51(49)62(44-28-19-37-60-39-44)57-55(59)47(58)38-54-56(57)61(43-26-8-3-9-27-43)52-34-16-17-35-53(52)63(54)50-36-18-21-40-20-10-11-29-45(40)50/h1-39H.

What are the key properties of 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene has a molecular weight of 802.79 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is sourced from PubChem (CID 165381763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).