12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene

C44H28BN — CID 161493886

About 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene

12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 161493886) has the molecular formula C44H28BN and a molecular weight of 581.53 g/mol. Its IUPAC name is 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 161493886
• Molecular Formula: C44H28BN
• Molecular Weight: 581.53 g/mol
• Exact Mass: 581.23
• IUPAC Name: 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene
• SMILES: c1ccc(-c2cc3c4c5c2c2ccccc2n5-c2cccc5c2B4c2c(cccc2C5(c2ccccc2)c2ccccc2)C3)cc1
• InChI: InChI=1S/C44H28BN/c1-4-14-28(15-5-1)34-27-30-26-29-16-12-22-35-40(29)45-41(30)43-39(34)33-21-10-11-24-37(33)46(43)38-25-13-23-36(42(38)45)44(35,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-25,27H,26H2
• InChIKey: MSHHCGUYRXHUJI-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.53
LogP ≤ 5	7.88
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 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene (CID 161493886) is 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene is c1ccc(-c2cc3c4c5c2c2ccccc2n5-c2cccc5c2B4c2c(cccc2C5(c2ccccc2)c2ccccc2)C3)cc1.

What is the InChIKey of 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is MSHHCGUYRXHUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN/c1-4-14-28(15-5-1)34-27-30-26-29-16-12-22-35-40(29)45-41(30)43-39(34)33-21-10-11-24-37(33)46(43)38-25-13-23-36(42(38)45)44(35,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-25,27H,26H2.

What are the key properties of 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene?

12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 581.53 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12,21,21-triphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 161493886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).