3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene

C38H26BN3 — CID 174104871

About 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene

3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene (PubChem CID 174104871) has the molecular formula C38H26BN3 and a molecular weight of 535.46 g/mol. Its IUPAC name is 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene.

Molecular Properties

• Compound Name: 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene
• PubChem CID: 174104871
• Molecular Formula: C38H26BN3
• Molecular Weight: 535.46 g/mol
• Exact Mass: 535.22
• IUPAC Name: 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene
• SMILES: C1=c2c(n3c4c5c(ccc24)N(c2ccccc2)c2ccccc2B5c2c-3c3ccccc3n2-c2ccccc2)=CCC1
• InChI: InChI=1S/C38H26BN3/c1-3-13-25(14-4-1)40-33-22-12-9-19-30(33)39-35-34(40)24-23-28-27-17-7-10-20-31(27)42(36(28)35)37-29-18-8-11-21-32(29)41(38(37)39)26-15-5-2-6-16-26/h1-6,8-9,11-24H,7,10H2
• InChIKey: ADVNUVYBKHHKSY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	5.54
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 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene?

The IUPAC name of 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene (CID 174104871) is 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene.

What is the SMILES notation for 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene?

The canonical SMILES for 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene is C1=c2c(n3c4c5c(ccc24)N(c2ccccc2)c2ccccc2B5c2c-3c3ccccc3n2-c2ccccc2)=CCC1.

What is the InChIKey of 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene?

The InChIKey is ADVNUVYBKHHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BN3/c1-3-13-25(14-4-1)40-33-22-12-9-19-30(33)39-35-34(40)24-23-28-27-17-7-10-20-31(27)42(36(28)35)37-29-18-8-11-21-32(29)41(38(37)39)26-15-5-2-6-16-26/h1-6,8-9,11-24H,7,10H2.

What are the key properties of 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene?

3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene has a molecular weight of 535.46 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene is sourced from PubChem (CID 174104871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).