22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C38H27BN2 — CID 163623437

About 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 163623437) has the molecular formula C38H27BN2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 163623437
• Molecular Formula: C38H27BN2
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.23
• IUPAC Name: 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: CC1(c2ccccc2)c2cccc3c2B2c4c(cccc4N(c4ccccc4)c4cccc1c42)N3c1ccccc1
• InChI: InChI=1S/C38H27BN2/c1-38(26-14-5-2-6-15-26)29-20-11-22-31-35(29)39-36-30(38)21-12-23-32(36)41(28-18-9-4-10-19-28)34-25-13-24-33(37(34)39)40(31)27-16-7-3-8-17-27/h2-25H,1H3
• InChIKey: HQCBCBMHOKPSRG-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	7.44
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 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 163623437) is 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is CC1(c2ccccc2)c2cccc3c2B2c4c(cccc4N(c4ccccc4)c4cccc1c42)N3c1ccccc1.

What is the InChIKey of 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is HQCBCBMHOKPSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27BN2/c1-38(26-14-5-2-6-15-26)29-20-11-22-31-35(29)39-36-30(38)21-12-23-32(36)41(28-18-9-4-10-19-28)34-25-13-24-33(37(34)39)40(31)27-16-7-3-8-17-27/h2-25H,1H3.

What are the key properties of 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 522.46 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 163623437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).