18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene

C42H26BN3 — CID 169286821

About 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene

18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene (PubChem CID 169286821) has the molecular formula C42H26BN3 and a molecular weight of 583.50 g/mol. Its IUPAC name is 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene
• PubChem CID: 169286821
• Molecular Formula: C42H26BN3
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.22
• IUPAC Name: 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene
• SMILES: c1ccc(-c2ccc(N3c4cccc5c4B4c6c(cc7ccccc7c63)N(c3ccccc3)c3c4n-5c4ccccc34)cc2)cc1
• InChI: InChI=1S/C42H26BN3/c1-3-12-27(13-4-1)28-22-24-31(25-23-28)44-35-20-11-21-36-38(35)43-39-37(26-29-14-7-8-17-32(29)40(39)44)45(30-15-5-2-6-16-30)41-33-18-9-10-19-34(33)46(36)42(41)43/h1-26H
• InChIKey: VXGQWFFDHUURBK-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	8.85
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 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene?

The IUPAC name of 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene (CID 169286821) is 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene.

What is the SMILES notation for 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene?

The canonical SMILES for 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene is c1ccc(-c2ccc(N3c4cccc5c4B4c6c(cc7ccccc7c63)N(c3ccccc3)c3c4n-5c4ccccc34)cc2)cc1.

What is the InChIKey of 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene?

The InChIKey is VXGQWFFDHUURBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BN3/c1-3-12-27(13-4-1)28-22-24-31(25-23-28)44-35-20-11-21-36-38(35)43-39-37(26-29-14-7-8-17-32(29)40(39)44)45(30-15-5-2-6-16-30)41-33-18-9-10-19-34(33)46(36)42(41)43/h1-26H.

What are the key properties of 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene?

18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene has a molecular weight of 583.50 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene is sourced from PubChem (CID 169286821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).